BioLiP

PDB

BioLiP

PDB CCD ID:

NSI

Number of entries in BioLiP:

Chemical formula:

C30 H23 F3 N2 O4 S

InChI:

InChI=1S/C30H23F3N2O4S/c1-39-23-16-14-21(15-17-23)27-25-12-5-6-13-26(25)35(19-20-8-7-9-22(18-20)30(31,32)33)28(27)29(36)34-40(37,38)24-10-3-2-4-11-24/h2-18H,19H2,1H3,(H,34,36)

InChIKey:

BCPFCXDCWUXOGT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(cc1)c2c3ccccc3n(Cc4cccc(c4)C(F)(F)F)c2C(=O)N[S](=O)(=O)c5ccccc5
ACDLabs 10.04	O=S(=O)(c1ccccc1)NC(=O)c3c(c2ccccc2n3Cc4cccc(c4)C(F)(F)F)c5ccc(OC)cc5
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)c2c3ccccc3n(c2C(=O)NS(=O)(=O)c4ccccc4)Cc5cccc(c5)C(F)(F)F

Name:

3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROMETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE

ChEMBL:

CHEMBL376627

ZINC:

ZINC000001911737

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).