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BioLiP

PDB CCD ID: EXJ
Number of entries in BioLiP: 4
Chemical formula: C15 H13 Cl N6 O
InChI: InChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1
InChIKey: NHMPMHHRMRFBHQ-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)Cl
CACTVS 3.385CC1=Nc2nc(N[CH](CC#N)c3cccc(Cl)c3)nn2C(=O)C1
CACTVS 3.385CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1
ACDLabs 12.01C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)N[C@H](CC#N)c3cccc(c3)Cl
Name:(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile
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).
  • 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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