PDB Chemical Component B3C

Ideal Model

Chemical Description

Name benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate
Formula C44 H51 N5 O7
Formal charge 0
Molecular weight 761.905 g/mol
Component type NON-POLYMER

Chemical features

Atom count 107
Chiral atom count 5
Chiral atoms C16 C5 C45 C9 C11
Bond count 112
Aromatic bond count 28

Chemical Identifiers

Systematic name (ACDLabs) benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate
Systematic name (OpenEye OEToolkits) phenylmethyl N-[(2R)-1-[(2S,4R)-2-[[(1S,2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-hydroxy-hexan-2-yl]carbamoyl]-4-[(4-methylphenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenyl-butan-2-yl]carbamate

Chemical Descriptors

Stereo SMILES (CACTVS) Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@H](O)c5oc6ccccc6n5)cc1
SMILES (CACTVS) Cc1ccc(CO[CH]2C[CH](N(C2)C(=O)[CH](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[CH](CCCCN)[CH](O)c5oc6ccccc6n5)cc1
Stereo SMILES (OpenEye) Cc1ccc(cc1)CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@@H](c5nc6ccccc6o5)O
InChI descriptor InChI=1/C44H51N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38,40,50H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/t34-,36+,37-,38+,40+/m1/s1/f/h46,48H
InChIKey descriptor TVIIOXGKJUPSLO-VJLONWMEDA

Status Information

Last modified 2008-10-14
Created 2008-08-05
Release status REL
Model PDB code 3E0P
Processing site RCSB