BioLiP

PDB

BioLiP

PDB CCD ID:

WJ5

Number of entries in BioLiP:

Chemical formula:

C21 H23 Cl2 N3 O3 S

InChI:

InChI=1S/C21H23Cl2N3O3S/c1-14-2-6-19(7-3-14)30(28,29)26-12-16-10-25(11-17(16)13-26)21(27)24-9-15-4-5-18(22)8-20(15)23/h2-8,16-17H,9-13H2,1H3,(H,24,27)/t16-,17+

InChIKey:

SCQXAOYLXUOAEA-CALCHBBNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)N2C[CH]3CN(C[CH]3C2)C(=O)NCc4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)N2C[C@H]3CN(C[C@H]3C2)C(=O)NCc4ccc(cc4Cl)Cl
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)NCc4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)N2CC3CN(CC3C2)C(=O)NCc4ccc(cc4Cl)Cl

Name:

(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;
1''-3'gc(etheno)ADPR

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).