ISDA: 4A06

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A06

IUPAC Name: (3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCc2nc3ccccc3[nH]2)cc1

InChI: InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)

InChI Key: BMLOBNVUJHKONU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H14 Cl2 N2 O2

Molecular weight: 349.211

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R})-4-(5-chloranyl-1~{H}-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H14Cl2N2O2/c18-12-3-1-10(2-4-12)11(8-17(22)23)7-16-20-14-6-5-13(19)9-15(14)21-16/h1-6,9,11H,7-8H2,(H,20,21)(H,22,23)
InChIKey	InChI	1.06	MOXSMEYUODNXTB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1[C@H](Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	45380882
SureChEMBL	SCHEMBL659483