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BioLiP Library

PDB CCD ID: A1LVJ
Number of entries in BioLiP: 1
Chemical formula: C27 H24 F3 N7 O2
InChI: InChI=1S/C27H24F3N7O2/c1-15(19-4-3-5-20(23(19)28)25(29)30)33-26-21-14-37(36-8-10-39-11-9-36)27(38)22(24(21)34-16(2)35-26)17-6-7-18(12-31)32-13-17/h3-7,13-15,25H,8-11H2,1-2H3,(H,33,34,35)/t15-/m1/s1
InChIKey: HRMKBFIINYRRDO-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=NC2=C(C(=O)N(C=C2C(=N1)NC(C)c3cccc(c3F)C(F)F)N4CCOCC4)c5ccc(nc5)C#N
OpenEye OEToolkits 2.0.7CC1=NC2=C(C(=O)N(C=C2C(=N1)N[C@H](C)c3cccc(c3F)C(F)F)N4CCOCC4)c5ccc(nc5)C#N
CACTVS 3.385C[C@@H](NC1=NC(=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(nc4)C#N)C)c5cccc(C(F)F)c5F
CACTVS 3.385C[CH](NC1=NC(=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(nc4)C#N)C)c5cccc(C(F)F)c5F
Name:5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile
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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