Chemical Components in the PDB

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0ZQ : Summary

Code

0ZQ

One-letter code

X

Molecule name

N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
OpenEye OEToolkits 1.7.0 (4S)-5-[[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]amino]-4-[[(2S)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoic acid

Formula

C38 H49 N5 O7

Formal charge

0

Molecular weight

687.825 Da

SMILES

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

IUPAC InChI

InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)41-29(23-26-13-7-4-8-14-26)21-22-40-32(25-28-17-11-6-12-18-28)36(48)42-30(19-20-33(44)45)35(47)43-31(34(39)46)24-27-15-9-5-10-16-27/h4-18,29-32,40H,19-25H2,1-3H3,(H2,39,46)(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t29-,30+,31+,32+/m1/s1

IUPAC InChI key

CBWQRQVEXJTNOT-ZLESDFJESA-N

Has sub-components

BOC , NH2
0ZQ

wwPDB Information

Atom count

99 (50 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