data_VIP
# 
_chem_comp.id                                    VIP 
_chem_comp.name                                  "3-[(2S)-2-amino-1-hydroxypropan-2-yl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_chem_comp.pdbx_modified_date                    2022-10-28 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        167.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VIP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7FLS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
VIP C7  C1  C 0 1 Y N N -1.637 12.652 -34.756 -2.393 0.391  -0.054 C7  VIP 1  
VIP C8  C2  C 0 1 Y N N -2.262 13.883 -34.878 -1.072 0.810  0.010  C8  VIP 2  
VIP O1  O1  O 0 1 N N N -2.303 11.611 -34.181 -3.395 1.307  -0.124 O1  VIP 3  
VIP C1  C3  C 0 1 N N S -2.300 16.285 -35.643 1.380  0.331  0.150  C1  VIP 4  
VIP C5  C4  C 0 1 Y N N 0.301  13.540 -35.840 -1.670 -1.893 0.020  C5  VIP 5  
VIP C6  C5  C 0 1 Y N N -0.349 12.477 -35.236 -2.690 -0.964 -0.051 C6  VIP 6  
VIP C4  C6  C 0 1 Y N N -0.329 14.766 -35.968 -0.354 -1.473 0.089  C4  VIP 7  
VIP C3  C7  C 0 1 Y N N -1.619 14.954 -35.489 -0.056 -0.123 0.081  C3  VIP 8  
VIP C2  C8  C 0 1 N N N -3.699 16.055 -36.208 2.279  -0.719 -0.505 C2  VIP 9  
VIP C   C9  C 0 1 N N N -1.496 17.189 -36.571 1.788  0.511  1.614  C   VIP 10 
VIP N   N1  N 0 1 N N N -2.476 17.002 -34.338 1.523  1.610  -0.558 N   VIP 11 
VIP O   O2  O 0 1 N N N -3.640 15.414 -37.472 3.640  -0.288 -0.439 O   VIP 12 
VIP H1  H1  H 0 1 N N N -3.263 14.012 -34.493 -0.838 1.865  0.003  H1  VIP 13 
VIP H2  H2  H 0 1 N N N -3.166 11.899 -33.908 -3.637 1.556  -1.027 H2  VIP 14 
VIP H3  H3  H 0 1 N N N 1.306  13.412 -36.214 -1.900 -2.948 0.023  H3  VIP 15 
VIP H4  H4  H 0 1 N N N 0.143  11.521 -35.140 -3.717 -1.292 -0.104 H4  VIP 16 
VIP H5  H5  H 0 1 N N N 0.188  15.585 -36.445 0.442  -2.201 0.145  H5  VIP 17 
VIP H6  H6  H 0 1 N N N -4.205 17.025 -36.320 2.172  -1.668 0.021  H6  VIP 18 
VIP H7  H7  H 0 1 N N N -4.269 15.423 -35.511 1.988  -0.847 -1.548 H7  VIP 19 
VIP H8  H8  H 0 1 N N N -0.491 17.346 -36.151 1.681  -0.438 2.140  H8  VIP 20 
VIP H9  H9  H 0 1 N N N -1.410 16.716 -37.560 2.826  0.839  1.664  H9  VIP 21 
VIP H10 H10 H 0 1 N N N -2.006 18.158 -36.671 1.147  1.259  2.081  H10 VIP 22 
VIP H11 H11 H 0 1 N N N -3.002 16.428 -33.710 2.463  1.968  -0.472 H11 VIP 23 
VIP H12 H12 H 0 1 N N N -1.579 17.196 -33.941 1.260  1.518  -1.528 H12 VIP 24 
VIP H14 H14 H 0 1 N N N -4.521 15.282 -37.802 4.268  -0.907 -0.836 H14 VIP 25 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
VIP O  C2  SING N N 1  
VIP C  C1  SING N N 2  
VIP C2 C1  SING N N 3  
VIP C4 C5  DOUB Y N 4  
VIP C4 C3  SING Y N 5  
VIP C5 C6  SING Y N 6  
VIP C1 C3  SING N N 7  
VIP C1 N   SING N N 8  
VIP C3 C8  DOUB Y N 9  
VIP C6 C7  DOUB Y N 10 
VIP C8 C7  SING Y N 11 
VIP C7 O1  SING N N 12 
VIP C8 H1  SING N N 13 
VIP O1 H2  SING N N 14 
VIP C5 H3  SING N N 15 
VIP C6 H4  SING N N 16 
VIP C4 H5  SING N N 17 
VIP C2 H6  SING N N 18 
VIP C2 H7  SING N N 19 
VIP C  H8  SING N N 20 
VIP C  H9  SING N N 21 
VIP C  H10 SING N N 22 
VIP N  H11 SING N N 23 
VIP N  H12 SING N N 24 
VIP O  H14 SING N N 25 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
VIP SMILES           ACDLabs              12.01 "NC(C)(CO)c1cc(O)ccc1"                                                             
VIP InChI            InChI                1.06  "InChI=1S/C9H13NO2/c1-9(10,6-11)7-3-2-4-8(12)5-7/h2-5,11-12H,6,10H2,1H3/t9-/m1/s1" 
VIP InChIKey         InChI                1.06  NDGQNHQZSMXHET-SECBINFHSA-N                                                        
VIP SMILES_CANONICAL CACTVS               3.385 "C[C@@](N)(CO)c1cccc(O)c1"                                                         
VIP SMILES           CACTVS               3.385 "C[C](N)(CO)c1cccc(O)c1"                                                           
VIP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@](CO)(c1cccc(c1)O)N"                                                         
VIP SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CO)(c1cccc(c1)O)N"                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
VIP "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(2S)-2-amino-1-hydroxypropan-2-yl]phenol"       
VIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(2~{S})-2-azanyl-1-oxidanyl-propan-2-yl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VIP "Create component" 2022-08-29 RCSB 
VIP "Initial release"  2022-11-02 RCSB 
# 
