BioLiP

PDB

BioLiP

PDB CCD ID:

YU0

Number of entries in BioLiP:

Chemical formula:

C20 H23 F N2 O3 S

InChI:

InChI=1S/C20H23FN2O3S/c1-11(2)14-5-4-6-15-17(19(20(24)25)23-18(14)15)12-7-8-13(16(21)9-12)10-27(3,22)26/h4-9,11,23,26H,10,22H2,1-3H3,(H,24,25)

InChIKey:

MQEDGVPPDOWGOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(C)(N)O)C(=O)O
CACTVS 3.385	CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(N)O)c(F)c3
OpenEye OEToolkits 2.0.7	CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)C[S@@](C)(N)O)C(=O)O
CACTVS 3.385	CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S@@](C)(N)O)c(F)c3

Name:

3-[4-[(azanyl-methyl-oxidanyl-$l^{4}-sulfanyl)methyl]-3-fluoranyl-phenyl]-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).