BioLiP

PDB

BioLiP

PDB CCD ID:

096

Number of entries in BioLiP:

Chemical formula:

C23 H30 N4 O3 S

InChI:

InChI=1S/C23H30N4O3S/c1-25-9-11-26(12-10-25)8-4-5-17-13-20(28)21(30-2)14-19(17)23-27(22(29)16-31-23)18-6-3-7-24-15-18/h3,6-7,13-15,23,28H,4-5,8-12,16H2,1-2H3/t23-/m1/s1

InChIKey:

XIVRJFPRMXOMLE-HSZRJFAPSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1cc([C@H]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O
ACDLabs 11.02	O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4
CACTVS 3.352	COc1cc([CH]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O
OpenEye OEToolkits 1.7.0	CN1CCN(CC1)CCCc2cc(c(cc2[C@@H]3N(C(=O)CS3)c4cccnc4)OC)O
OpenEye OEToolkits 1.7.0	CN1CCN(CC1)CCCc2cc(c(cc2C3N(C(=O)CS3)c4cccnc4)OC)O

Name:

(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one

ZINC:

ZINC000039309890

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).