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BioLiP

PDB CCD ID: 0NU
Number of entries in BioLiP: 2
Chemical formula: C16 H16 N6 O
InChI: InChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1
InChIKey: XTKGOBBIBUQFHY-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(CC#N)N1CCC[CH](C1)n2cnc3cnc4[nH]ccc4c23
CACTVS 3.370O=C(CC#N)N1CCC[C@H](C1)n2cnc3cnc4[nH]ccc4c23
OpenEye OEToolkits 1.7.6c1c[nH]c2c1c3c(cn2)ncn3[C@@H]4CCCN(C4)C(=O)CC#N
OpenEye OEToolkits 1.7.6c1c[nH]c2c1c3c(cn2)ncn3C4CCCN(C4)C(=O)CC#N
ACDLabs 12.01O=C(N4CCCC(n1c2c3ccnc3ncc2nc1)C4)CC#N
Name:3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile
ChEMBL: CHEMBL2152300
ZINC: ZINC000072315838
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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