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BioLiP

PDB CCD ID: 3ZM
Number of entries in BioLiP: 4
Chemical formula: C22 H25 Cl N4 O2 S
InChI: InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)/t17-,20+/m1/s1
InChIKey: FITIBROTOQOZHT-XLIONFOSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)[C@H]([C@H]2CCCCN2)NC(=O)c3ccc([nH]3)c4ccc(cc4)Cl)CO
CACTVS 3.385Cc1nc(sc1CO)[C@@H](NC(=O)c2[nH]c(cc2)c3ccc(Cl)cc3)[C@H]4CCCCN4
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)C(C2CCCCN2)NC(=O)c3ccc([nH]3)c4ccc(cc4)Cl)CO
CACTVS 3.385Cc1nc(sc1CO)[CH](NC(=O)c2[nH]c(cc2)c3ccc(Cl)cc3)[CH]4CCCCN4
ACDLabs 12.01O=C(NC(c1nc(c(s1)CO)C)C2NCCCC2)c4ccc(c3ccc(Cl)cc3)n4
Name:5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide
ZINC: ZINC000148512779
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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