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BioLiP

PDB CCD ID: IPV
Number of entries in BioLiP: 1
Chemical formula: C24 H29 N5 O4 S
InChI: InChI=1S/C24H29N5O4S/c1-17-4-5-18(16-30)12-22(17)28(2)23-6-7-25-24(27-23)26-19-13-20(29-8-10-33-11-9-29)15-21(14-19)34(3,31)32/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,25,26,27)
InChIKey: IVWHSTCJCURGMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
OpenEye OEToolkits 2.0.5Cc1ccc(cc1N(C)c2ccnc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)CO
Name:[4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol
ChEMBL: CHEMBL1762546
ZINC: ZINC000071317052
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)(download the PDF file).
  • 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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