BioLiP

PDB

BioLiP

PDB CCD ID:

XB0

Number of entries in BioLiP:

Chemical formula:

C20 H21 N O3

InChI:

InChI=1S/C20H21NO3/c1-12(2)15-10-7-11-16-17(15)21-18(20(22)23)19(16)24-13(3)14-8-5-4-6-9-14/h4-13,21H,1-3H3,(H,22,23)/t13-/m0/s1

InChIKey:

RUGCETAGWUDNRQ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)Oc2c3cccc(c3[nH]c2C(=O)O)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)c1cccc2c1[nH]c(c2OC(C)c3ccccc3)C(=O)O
CACTVS 3.385	CC(C)c1cccc2c1[nH]c(C(O)=O)c2O[C@@H](C)c3ccccc3
CACTVS 3.385	CC(C)c1cccc2c1[nH]c(C(O)=O)c2O[CH](C)c3ccccc3

Name:

3-[(1~{S})-1-phenylethoxy]-7-propan-2-yl-1~{H}-indole-2-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).