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BioLiP Library

PDB CCD ID: 7H2
Number of entries in BioLiP: 2
Chemical formula: C18 H13 Cl F3 N5 O
InChI: InChI=1S/C18H13ClF3N5O/c1-9-2-3-15-24-11(8-26-14(19)6-13(25-26)18(20,21)22)5-16(28)27(15)17(9)12-4-10(12)7-23/h2-3,5-6,10,12H,4,8H2,1H3/t10-,12+/m0/s1
InChIKey: PXLJMGCNGCDJTO-CMPLNLGQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)C4CC4C#N
ACDLabs 12.01C=3C2=NC(Cn1nc(cc1Cl)C(F)(F)F)=CC(N2C(=C(C=3)C)C4CC4C#N)=O
CACTVS 3.385CC1=C([C@@H]2C[C@H]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1
OpenEye OEToolkits 2.0.6CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)[C@@H]4C[C@H]4C#N
CACTVS 3.385CC1=C([CH]2C[CH]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1
Name:(1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile
ChEMBL: CHEMBL3983039
ZINC: ZINC000584905430
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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