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BioLiP

PDB CCD ID: 1J3
Number of entries in BioLiP: 1
Chemical formula: C28 H37 F N8 O3
InChI: InChI=1S/C28H37FN8O3/c1-5-28(29)18-37(20-8-6-7-9-20)24-22(35(3)26(28)39)17-30-27(32-24)31-21-11-10-19(16-23(21)40-4)25(38)33-36-14-12-34(2)13-15-36/h5,10-11,16-17,20H,1,6-9,12-15,18H2,2-4H3,(H,33,38)(H,30,31,32)/t28-/m1/s1
InChIKey: IVRPFXYSCCXTAK-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NN1CCN(CC1)C)c5ccc(Nc4nc3N(C2CCCC2)CC(F)(/C=C)C(=O)N(c3cn4)C)c(OC)c5
OpenEye OEToolkits 1.7.6CN1CCN(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(CC(C(=O)N4C)(C=C)F)C5CCCC5
OpenEye OEToolkits 1.7.6CN1CCN(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(C[C@@](C(=O)N4C)(C=C)F)C5CCCC5
CACTVS 3.370COc1cc(ccc1Nc2ncc3N(C)C(=O)[C](F)(CN(C4CCCC4)c3n2)C=C)C(=O)NN5CCN(C)CC5
CACTVS 3.370COc1cc(ccc1Nc2ncc3N(C)C(=O)[C@](F)(CN(C4CCCC4)c3n2)C=C)C(=O)NN5CCN(C)CC5
Name:4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
ChEMBL: CHEMBL2392544
ZINC: ZINC000059222686
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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