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BioLiP

PDB CCD ID: Q0Q
Number of entries in BioLiP: 1
Chemical formula: C16 H14 N6
InChI: InChI=1S/C16H14N6/c1-11(12-5-3-2-4-6-12)22-9-13(8-21-22)15-14(7-17)16(18)20-10-19-15/h2-6,8-11H,1H3,(H2,18,19,20)/t11-/m1/s1
InChIKey: YHDDGKWKOCFLDB-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#N
CACTVS 3.385C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3
OpenEye OEToolkits 2.0.7CC(c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#N
CACTVS 3.385C[C@@H](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3
Name:4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-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).
  • 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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