Chemical Components in the PDB

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0ZR : Summary

Code

0ZR

One-letter code

X

Molecule name

N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide
OpenEye OEToolkits 1.7.0 tert-butyl N-[(2S,3S)-4-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]amino]-1,5-dioxo-pentan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate

Formula

C38 H50 N6 O7

Formal charge

0

Molecular weight

702.84 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)C(NC(=O)C(NC(=O)C(NCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2ccccc2)CCC(=O)N)Cc3ccccc3
SMILES CACTVS 3.370 CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH](Cc2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc3ccccc3)C(N)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O)N)O
Canonical SMILES CACTVS 3.370 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N)O

IUPAC InChI

InChI=1S/C38H50N6O7/c1-38(2,3)51-37(50)44-29(21-25-13-7-4-8-14-25)32(45)24-41-31(23-27-17-11-6-12-18-27)36(49)42-28(19-20-33(39)46)35(48)43-30(34(40)47)22-26-15-9-5-10-16-26/h4-18,28-32,41,45H,19-24H2,1-3H3,(H2,39,46)(H2,40,47)(H,42,49)(H,43,48)(H,44,50)/t28-,29-,30-,31-,32-/m0/s1

IUPAC InChI key

SSPOMXWWHDMCTH-XDIGFQIYSA-N
0ZR

wwPDB Information

Atom count

101 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-12

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned