Chemical Components in the PDB

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0PC : Summary

Code

0PC

One-letter code

X

Molecule name

Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-2-oxopropyl]-L-phenylalaninamide

Synonyms

ZPACK

Systematic names

ProgramVersionName
ACDLabs 12.01 Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.0 phenylmethyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

Formula

C21 H23 Cl N2 O4

Formal charge

0

Molecular weight

402.871 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C
SMILES CACTVS 3.370 C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl
SMILES OpenEye OEToolkits 1.7.0 CC(C(=O)CCl)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.370 C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C21H23ClN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18-/m0/s1

IUPAC InChI key

YAWCSFNDFRSZKD-YJBOKZPZSA-N

Has sub-components

 0QE
0PC

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned