BioLiP

PDB

BioLiP

PDB CCD ID:

WNB

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N O2

InChI:

InChI=1S/C19H16ClNO2/c20-14-6-3-4-12(8-14)11-21-17-7-2-1-5-13(17)9-18(21)15-10-16(15)19(22)23/h1-9,15-16H,10-11H2,(H,22,23)/t15-,16-/m0/s1

InChIKey:

RGBCHGAFMRTILT-HOTGVXAUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc(n2Cc3cccc(c3)Cl)C4CC4C(=O)O
CACTVS 3.385	OC(=O)[C@H]1C[C@@H]1c2cc3ccccc3n2Cc4cccc(Cl)c4
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc(n2Cc3cccc(c3)Cl)[C@H]4C[C@@H]4C(=O)O
CACTVS 3.385	OC(=O)[CH]1C[CH]1c2cc3ccccc3n2Cc4cccc(Cl)c4
ACDLabs 12.01	O=C(O)C1CC1c1cc2ccccc2n1Cc1cccc(Cl)c1

Name:

(1S,2S)-2-{1-[(3-chlorophenyl)methyl]-1H-indol-2-yl}cyclopropane-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).