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BioLiP

PDB CCD ID: 70I
Number of entries in BioLiP: 1
Chemical formula: C29 H28 Cl2 F N11 O2
InChI: InChI=1S/C29H28Cl2FN11O2/c30-21-10-19(11-22(31)27(21)45-20-3-5-43-24(12-20)35-17-37-43)38-28-26-23(34-16-36-28)13-33-29(39-26)42-8-6-41(7-9-42)25(44)2-1-4-40-14-18(32)15-40/h3,5,10-13,16-18H,1-2,4,6-9,14-15H2,(H,34,36,38)
InChIKey: INUHBCAMHFOBPF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC1CN(CCCC(=O)N2CCN(CC2)c3ncc4ncnc(Nc5cc(Cl)c(Oc6ccn7ncnc7c6)c(Cl)c5)c4n3)C1
OpenEye OEToolkits 2.0.7c1cn2c(cc1Oc3c(cc(cc3Cl)Nc4c5c(cnc(n5)N6CCN(CC6)C(=O)CCCN7CC(C7)F)ncn4)Cl)ncn2
Name:1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one
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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