Chemical Components in the PDB

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Z8Z : Summary

Code

Z8Z

One-letter code

X

Molecule name

N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide
OpenEye OEToolkits 1.7.6 1,3-oxazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate

Formula

C37 H48 N6 O5 S

Formal charge

0

Molecular weight

688.879 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCc1ocnc1)NC(Cc2ccccc2)CCC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4
SMILES CACTVS 3.370 CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](CC[CH](Cc2ccccc2)NC(=O)OCc3ocnc3)Cc4ccccc4
SMILES OpenEye OEToolkits 1.7.6 CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc3cnco3)Cc4ccccc4
Canonical SMILES CACTVS 3.370 CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3ocnc3)Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3cnco3)Cc4ccccc4

IUPAC InChI

InChI=1S/C37H48N6O5S/c1-25(2)33(42-36(45)43(5)21-31-23-49-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-48-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1

IUPAC InChI key

ZBUUPRZMJYAPQF-QSCLJHCWSA-N
Z8Z

wwPDB Information

Atom count

97 (49 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-07

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned