BioLiP

PDB

BioLiP

PDB CCD ID:

9YO

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl N3 O2 S

InChI:

InChI=1S/C19H18ClN3O2S/c1-12-7-8-18-14(9-12)15(17-10-21-13(2)22-17)11-23(18)26(24,25)19-6-4-3-5-16(19)20/h3-9,11,17H,10H2,1-2H3,(H,21,22)/t17-/m0/s1

InChIKey:

QKLXECCUITXSOU-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc2n(cc([CH]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl
ACDLabs 12.01	c4(S(=O)(n3c1ccc(C)cc1c(C2CNC(C)=N2)c3)=O)ccccc4Cl
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)C4CNC(=N4)C
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)[C@@H]4CNC(=N4)C
CACTVS 3.385	Cc1ccc2n(cc([C@@H]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl

Name:

1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole

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).