BioLiP

PDB

BioLiP

PDB CCD ID:

A1B7J

Number of entries in BioLiP:

Chemical formula:

C22 H26 Cl N3 O6 S

InChI:

InChI=1S/C22H26ClN3O6S/c1-31-17-5-3-16(4-6-17)14-24-22(28)20-15-25(21(27)13-23)11-12-26(20)33(29,30)19-9-7-18(32-2)8-10-19/h3-10,20H,11-15H2,1-2H3,(H,24,28)/t20-/m1/s1

InChIKey:

SXQZEMXQTRNLRZ-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC)cc3)C(=O)CCl)cc1
OpenEye OEToolkits 3.1.0.0	COc1ccc(cc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC)C(=O)CCl
OpenEye OEToolkits 3.1.0.0	COc1ccc(cc1)CNC(=O)[C@H]2CN(CCN2S(=O)(=O)c3ccc(cc3)OC)C(=O)CCl
ACDLabs 14.52	O=S(=O)(c1ccc(OC)cc1)N1CCN(CC1C(=O)NCc1ccc(OC)cc1)C(=O)CCl
CACTVS 3.385	COc1ccc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(OC)cc3)C(=O)CCl)cc1

Name:

(2R)-4-(chloroacetyl)-1-(4-methoxybenzene-1-sulfonyl)-N-[(4-methoxyphenyl)methyl]piperazine-2-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).