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RKU : Summary

Code

RKU

One-letter code

X

Molecule name

(3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid
OpenEye OEToolkits 2.0.7 (3~{S})-3-(4-bromophenyl)-3-[(6-fluoranyl-1~{H}-benzimidazol-4-yl)carbonylamino]propanoic acid

Formula

C17 H13 Br F N3 O3

Formal charge

0

Molecular weight

406.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1cc(F)cc2[NH]cnc12
SMILES CACTVS 3.385 OC(=O)C[CH](NC(=O)c1cc(F)cc2[nH]cnc12)c3ccc(Br)cc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(CC(=O)O)NC(=O)c2cc(cc3c2nc[nH]3)F)Br
Canonical SMILES CACTVS 3.385 OC(=O)C[C@H](NC(=O)c1cc(F)cc2[nH]cnc12)c3ccc(Br)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2cc(cc3c2nc[nH]3)F)Br

IUPAC InChI

InChI=1S/C17H13BrFN3O3/c18-10-3-1-9(2-4-10)13(7-15(23)24)22-17(25)12-5-11(19)6-14-16(12)21-8-20-14/h1-6,8,13H,7H2,(H,20,21)(H,22,25)(H,23,24)/t13-/m0/s1

IUPAC InChI key

QCPOODMPJHYVRY-ZDUSSCGKSA-N
RKU

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned