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BioLiP

PDB CCD ID: 096
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.352COc1cc([C@H]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O
ACDLabs 11.02O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4
CACTVS 3.352COc1cc([CH]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O
OpenEye OEToolkits 1.7.0CN1CCN(CC1)CCCc2cc(c(cc2[C@@H]3N(C(=O)CS3)c4cccnc4)OC)O
OpenEye OEToolkits 1.7.0CN1CCN(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, Peter L 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).

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