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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: NWJ
Number of entries in BioLiP: 4
Chemical formula: C18 H16 N6 O
InChI: InChI=1S/C18H16N6O/c19-9-13-14-16(21-15(13)12-5-3-4-11(8-12)10-25)22-18(20)23-17(14)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7H2,(H3,20,21,22,23)
InChIKey: YJUYKLYWYFTFQN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2c(c3c([nH]2)nc(nc3N4CCCC4)N)C#N)C=O
CACTVS 3.385Nc1nc2[nH]c(c3cccc(C=O)c3)c(C#N)c2c(n1)N4CCCC4
ACDLabs 12.01O=Cc1cccc(c1)c3c(C#N)c2c(nc(nc2n3)N)N4CCCC4
Name:2-amino-6-(3-formylphenyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL3318494
ZINC: ZINC000263621280

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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