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BioLiP

PDB CCD ID: 4B7
Number of entries in BioLiP: 3
Chemical formula: C27 H29 N7 O3 S
InChI: InChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32)
InChIKey: QUFCHHSHOLSVOT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc(n1)N5CCN(CCO)CC5
OpenEye OEToolkits 1.9.2Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4ccc(cc4)Oc5ccccc5
ACDLabs 12.01O=C(c1sc(nc1)Nc3nc(nc(N2CCN(CCO)CC2)c3)C)Nc5ccc(Oc4ccccc4)cc5
Name:2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
ZINC: ZINC000584904646
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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