Chemical Components in the PDB

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AZ0 : Summary

Code

AZ0

One-letter code

X

Molecule name

ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate
OpenEye OEToolkits 1.5.0 ethyl (2S)-2-hydroxy-4-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)amino]-4-oxo-butanoate

Formula

C30 H48 N4 O8

Formal charge

0

Molecular weight

592.724 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
SMILES CACTVS 3.341 CCOC(=O)[CH](O)CC(=O)N(CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C(CC(=O)N(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)O
Canonical SMILES CACTVS 3.341 CCOC(=O)[C@@H](O)CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)[C@H](CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O

IUPAC InChI

InChI=1S/C30H48N4O8/c1-8-41-29(39)25(35)16-26(36)34(17-21(6)7)33-28(38)24(15-20(4)5)31-27(37)23(14-19(2)3)32-30(40)42-18-22-12-10-9-11-13-22/h9-13,19-21,23-25,35H,8,14-18H2,1-7H3,(H,31,37)(H,32,40)(H,33,38)/t23-,24-,25-/m0/s1

IUPAC InChI key

DDKYUZVIGXLULX-SDHOMARFSA-N

Has sub-components

PHQ , LEU , A1X
AZ0

wwPDB Information

Atom count

90 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned