Chemical Components in the PDB

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M60 : Summary

Code

M60

One-letter code

X

Molecule name

(4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

Synonyms

Cbz-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S,8S)-5-(2-carboxyethyl)-11-{(3S)-3-hydroxy-4-oxo-4-[(2-phenylethyl)amino]butanoyl}-3,6,9-trioxo-1-phenyl-8-(propan-2-yl)-2-oxa-4,7,10,11-tetraazatridecan-13-oic acid (non-preferred name)
OpenEye OEToolkits 1.7.0 (4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

Formula

C32 H41 N5 O11

Formal charge

0

Molecular weight

671.695 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCc1ccccc1)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CCC(=O)O)C(C)C)CC(=O)O
SMILES CACTVS 3.370 CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[CH](O)C(=O)NCCc2ccccc2
SMILES OpenEye OEToolkits 1.7.0 CC(C)C(C(=O)NN(CC(=O)O)C(=O)CC(C(=O)NCCc1ccccc1)O)NC(=O)C(CCC(=O)O)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.370 CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=O)NCCc1ccccc1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C32H41N5O11/c1-20(2)28(35-29(44)23(13-14-26(40)41)34-32(47)48-19-22-11-7-4-8-12-22)31(46)36-37(18-27(42)43)25(39)17-24(38)30(45)33-16-15-21-9-5-3-6-10-21/h3-12,20,23-24,28,38H,13-19H2,1-2H3,(H,33,45)(H,34,47)(H,35,44)(H,36,46)(H,40,41)(H,42,43)/t23-,24-,28-/m0/s1

IUPAC InChI key

WAYWBQVKFMZBCU-QONNDPFASA-N

Has sub-components

GLU , VAL , PEA
M60

wwPDB Information

Atom count

89 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-08

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned