BioLiP

PDB

BioLiP

PDB CCD ID:

W6O

Number of entries in BioLiP:

Chemical formula:

C22 H24 Cl2 N2 O3 S

InChI:

InChI=1S/C22H24Cl2N2O3S/c1-14-2-6-20(7-3-14)30(28,29)26-12-17-8-16(9-18(17)13-26)22(27)25-11-15-4-5-19(23)10-21(15)24/h2-7,10,16-18H,8-9,11-13H2,1H3,(H,25,27)/t16-,17+,18-

InChIKey:

LGIZBXBXVOKOLX-BCDXTJNWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)N2CC3CC(CC3C2)C(=O)NCc4ccc(cc4Cl)Cl
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)N2C[CH]3CC(C[CH]3C2)C(=O)NCc4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4ccc(cc4Cl)Cl
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4ccc(Cl)cc4Cl

Name:

(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide

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).