BioLiP

PDB

BioLiP

PDB CCD ID:

WVE

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl N2 O3 S

InChI:

InChI=1S/C18H19ClN2O3S/c19-16-8-10(22)4-6-14(16)18-13-3-1-2-12(13)15-9-11(25(20,23)24)5-7-17(15)21-18/h4-9,12-13,18,21-22H,1-3H2,(H2,20,23,24)/t12-,13+,18-/m1/s1

InChIKey:

BCOLVIOJRBHVNW-FHSNZYRGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1O)Cl)C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)c4ccc(O)cc4Cl
CACTVS 3.385	N[S](=O)(=O)c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1O)Cl)[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4N2)S(=O)(=O)N
ACDLabs 12.01	NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1Cl

Name:

(3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide

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).