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BioLiP

PDB CCD ID: 1Q3
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N7 O
InChI: InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h5,7-9,12H,1-4H2,(H,19,20)(H,21,22,23)/t9-,12-/m0/s1
InChIKey: GGNYHYINELGWQU-CABZTGNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(cn[nH]1)c2nc3c(c(n2)NC4CCCC4C#N)CC=NC3=O
OpenEye OEToolkits 1.7.6c1c(cn[nH]1)c2nc3c(c(n2)N[C@H]4CCC[C@H]4C#N)CC=NC3=O
CACTVS 3.370O=C1N=CCc2c(N[C@H]3CCC[C@H]3C#N)nc(nc12)c4c[nH]nc4
ACDLabs 12.01N#CC4CCCC4Nc1nc(nc2c1CC=NC2=O)c3cnnc3
CACTVS 3.370O=C1N=CCc2c(N[CH]3CCC[CH]3C#N)nc(nc12)c4c[nH]nc4
Name:(1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
ZINC: ZINC000095920652
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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