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BioLiP Library

PDB CCD ID: 990
Number of entries in BioLiP: 1
Chemical formula: C20 H18 F N5 O2
InChI: InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1
InChIKey: WSMQUUGTQYPVPD-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(n1)c2cc(F)ccc2[C@H]3Cc4nc(N)nc(C)c4C(=O)N3
OpenEye OEToolkits 1.9.2Cc1c2c(nc(n1)N)C[C@@H](NC2=O)c3ccc(cc3c4cccc(n4)OC)F
OpenEye OEToolkits 1.9.2Cc1c2c(nc(n1)N)CC(NC2=O)c3ccc(cc3c4cccc(n4)OC)F
CACTVS 3.385COc1cccc(n1)c2cc(F)ccc2[CH]3Cc4nc(N)nc(C)c4C(=O)N3
ACDLabs 12.01Fc2ccc(c(c1nc(OC)ccc1)c2)C4NC(=O)c3c(nc(nc3C4)N)C
Name:(7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one
ChEMBL: CHEMBL3360305
ZINC: ZINC000060329723
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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