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BioLiP Library

PDB CCD ID: 60T
Number of entries in BioLiP: 2
Chemical formula: C19 H19 F3 N6 O2
InChI: InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-10-16(29)27(2)17(23)26-19(10,8-28)13-11(20)5-4-6-12(13)21/h4-6,10H,7-8H2,1-3H3,(H2,23,26)/t10-,19-/m0/s1
InChIKey: NAXGDHGFSCZYGN-OVWNDWIMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4c(cccc4F)F)C)OC)F
CACTVS 3.385COc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4c(F)cccc4F
CACTVS 3.385COc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4c(F)cccc4F
ACDLabs 12.01c4(nc(N1CC2(C(C1)C(=O)N(\C(=N)N2)C)c3c(F)cccc3F)nc(c4F)OC)C
OpenEye OEToolkits 2.0.4[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)OC)F)C)c4c(cccc4F)F
Name:(2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL3640258
ZINC: ZINC000096173852
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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