PDB Chemical Component PI6

Ideal Model

Chemical Description

Name [1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YLAMINO)-2-HYDROXY-PROPYL] -CARBAMIC ACID TERT-BUTYL ESTER
Synonyms MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 6
Formula C33 H48 N4 O6
Formal charge 0
Molecular weight 596.757 g/mol
Component type NON-POLYMER

Chemical features

Atom count 91
Chiral atom count 5
Chiral atoms C9 C17 C21 C34 C37
Bond count 93
Aromatic bond count 12

Chemical Identifiers

Systematic name (ACDLabs) tert-butyl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]carbamate
Systematic name (OpenEye OEToolkits) tert-butyl N-[(2S,3R)-4-[[(3S,6S)-6-[(2S)-butan-2-yl]-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate

Chemical Descriptors

Stereo SMILES (CACTVS) CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C
SMILES (CACTVS) CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCNC1=O)cc2)NC[CH](O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C
Stereo SMILES (OpenEye) CC[C@H](C)[C@H]1C(=O)NCCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC[C@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O
InChI descriptor InChI=1/C33H48N4O6/c1-6-22(2)29-31(40)34-17-10-18-42-25-15-13-24(14-16-25)20-27(30(39)37-29)35-21-28(38)26(19-23-11-8-7-9-12-23)36-32(41)43-33(3,4)5/h7-9,11-16,22,26-29,35,38H,6,10,17-21H2,1-5H3,(H,34,40)(H,36,41)(H,37,39)/t22-,26-,27-,28+,29-/m0/s1/f/h34,36-37H
InChIKey descriptor RFUKEYSMPSCDLJ-PEKOINBIDZ

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 1B6M
Processing site PDBJ