BioLiP

PDB

BioLiP

PDB CCD ID:

DKP

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl N2 O3

InChI:

InChI=1S/C18H17ClN2O3/c1-2-9-24-17(11-5-3-4-6-13(11)19)15-10-14-16(21-15)12(18(22)23)7-8-20-14/h3-8,10,17,21H,2,9H2,1H3,(H,22,23)/t17-/m1/s1

InChIKey:

NXCXDWJNFKFGCO-QGZVFWFLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3cccc(C(c1nc2c(c1)nccc2C(=O)O)OCCC)c3Cl
OpenEye OEToolkits 2.0.6	CCCOC(c1ccccc1Cl)c2cc3c([nH]2)c(ccn3)C(=O)O
OpenEye OEToolkits 2.0.6	CCCO[C@H](c1ccccc1Cl)c2cc3c([nH]2)c(ccn3)C(=O)O
CACTVS 3.385	CCCO[CH](c1[nH]c2c(c1)nccc2C(O)=O)c3ccccc3Cl
CACTVS 3.385	CCCO[C@@H](c1[nH]c2c(c1)nccc2C(O)=O)c3ccccc3Cl

Name:

2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-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).