Chemical Components in the PDB

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AYQ : Summary

Code

AYQ

One-letter code

X

Molecule name

N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-glutaminyl-L-aspartamide
OpenEye OEToolkits 1.7.0 [4-[(1S,2R,3R)-2-[[(2S)-5-azanyl-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-1,5-dioxo-pentan-2-yl]carbamoyl]-3-(methylcarbamoyl)cyclopropyl]phenyl] dihydrogen phosphate

Formula

C21 H29 N6 O10 P

Formal charge

0

Molecular weight

556.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CCC(=O)N
SMILES CACTVS 3.370 CNC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(N)=O)C(N)=O
SMILES OpenEye OEToolkits 1.7.0 CNC(=O)C1C(C1C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N)c2ccc(cc2)OP(=O)(O)O
Canonical SMILES CACTVS 3.370 CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)c2ccc(cc2)OP(=O)(O)O

IUPAC InChI

InChI=1S/C21H29N6O10P/c1-25-20(32)16-15(9-2-4-10(5-3-9)37-38(34,35)36)17(16)21(33)26-11(6-7-13(22)28)19(31)27-12(18(24)30)8-14(23)29/h2-5,11-12,15-17H,6-8H2,1H3,(H2,22,28)(H2,23,29)(H2,24,30)(H,25,32)(H,26,33)(H,27,31)(H2,34,35,36)/t11-,12-,15-,16+,17+/m0/s1

IUPAC InChI key

RYXSIJXAOLAGQV-PASATYPHSA-N

Has sub-components

 GLN , ASN
AYQ

wwPDB Information

Atom count

67 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned