Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0P1 : Summary

Code

0P1

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl }-L-alaninamide

Synonyms

Cbz-Ala-Ala-Leu(P)-(O)-Phe-OMe

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1R)-1-[(R)-hydroxy{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy}phosphoryl]-3-methylbutyl}-L-alaninamide
OpenEye OEToolkits 1.7.0 [(2S)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butyl]phosphinic acid

Formula

C29 H40 N3 O9 P

Formal charge

0

Molecular weight

605.616 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)C(OP(=O)(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)C)CC(C)C)Cc2ccccc2
SMILES CACTVS 3.370 COC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)NC(=O)OCc2ccccc2
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1)P(=O)(O)OC(Cc2ccccc2)C(=O)OC
Canonical SMILES CACTVS 3.370 COC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H](C(=O)N[C@@H](CC(C)C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)OC)NC(=O)[C@H](C)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)32-27(34)20(3)30-26(33)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25H,16-18H2,1-5H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/t20-,21-,24-,25+/m0/s1

IUPAC InChI key

VWCUANLUSQBJLX-WIHVIGOGSA-N
0P1

wwPDB Information

Atom count

82 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned