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BioLiP

PDB CCD ID: 0KW
Number of entries in BioLiP: 2
Chemical formula: C20 H25 Cl N4 O3 S
InChI: InChI=1S/C20H25ClN4O3S/c1-12-16(9-11-26)29-20(23-12)17(15-4-2-3-10-22-15)25-19(28)18(27)24-14-7-5-13(21)6-8-14/h5-8,15,17,22,26H,2-4,9-11H2,1H3,(H,24,27)(H,25,28)/t15-,17-/m0/s1
InChIKey: CXKXTRRHRJSSBG-RDJZCZTQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)[C@H]([C@@H]2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CCO
CACTVS 3.370Cc1nc(sc1CCO)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3
ACDLabs 12.01O=C(NC(c1nc(c(s1)CCO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3
CACTVS 3.370Cc1nc(sc1CCO)[CH](NC(=O)C(=O)Nc2ccc(Cl)cc2)[CH]3CCCCN3
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)C(C2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CCO
Name:N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
ZINC: ZINC000084757164
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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