Chemical Components in the PDB

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A1AQ0 : Summary

Code

A1AQ0

One-letter code

X

Molecule name

(2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
OpenEye OEToolkits 2.0.7 (2~{S})-4-[[4-(1-methylimidazol-2-yl)carbonylphenyl]amino]-4-oxidanylidene-2-[4-(trifluoromethyl)phenyl]butanoic acid

Formula

C22 H18 F3 N3 O4

Formal charge

0

Molecular weight

445.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(NC(=O)CC(c2ccc(cc2)C(F)(F)F)C(=O)O)cc1)c1nccn1C
SMILES CACTVS 3.385 Cn1ccnc1C(=O)c2ccc(NC(=O)C[CH](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2
SMILES OpenEye OEToolkits 2.0.7 Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)CC(c3ccc(cc3)C(F)(F)F)C(=O)O
Canonical SMILES CACTVS 3.385 Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@H](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)C[C@@H](c3ccc(cc3)C(F)(F)F)C(=O)O

IUPAC InChI

InChI=1S/C22H18F3N3O4/c1-28-11-10-26-20(28)19(30)14-4-8-16(9-5-14)27-18(29)12-17(21(31)32)13-2-6-15(7-3-13)22(23,24)25/h2-11,17H,12H2,1H3,(H,27,29)(H,31,32)/t17-/m0/s1

IUPAC InChI key

CKZMQSBTVXPZGS-KRWDZBQOSA-N
A1AQ0

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-05-10

Last modified at

2024-07-05

Status

Released

Obsoleted

Not Assigned