BioLiP

PDB

BioLiP

PDB CCD ID:

A1CLT

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O2

InChI:

InChI=1S/C14H16N2O2/c1-16-8-15-12-6-5-9(7-13(12)16)10-3-2-4-11(10)14(17)18/h5-8,10-11H,2-4H2,1H3,(H,17,18)/t10-,11-/m1/s1

InChIKey:

JKQNZNKKFBLZGL-GHMZBOCLSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(O)C1CCCC1c1ccc2ncn(C)c2c1
CACTVS 3.385	Cn1cnc2ccc(cc12)[CH]3CCC[CH]3C(O)=O
CACTVS 3.385	Cn1cnc2ccc(cc12)[C@H]3CCC[C@H]3C(O)=O
OpenEye OEToolkits 3.1.0.0	Cn1cnc2c1cc(cc2)C3CCCC3C(=O)O
OpenEye OEToolkits 3.1.0.0	Cn1cnc2c1cc(cc2)[C@H]3CCC[C@H]3C(=O)O

Name:

(1R,2S)-2-(1-methyl-1H-1,3-benzimidazol-6-yl)cyclopentane-1-carboxylic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).