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BioLiP

PDB CCD ID: 1J5
Number of entries in BioLiP: 3
Chemical formula: C17 H19 N5 O
InChI: InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
InChIKey: ANDWOIMHOOWCLK-IJLUTSLNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O
ACDLabs 12.01N#CC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
OpenEye OEToolkits 1.7.6CC(c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O
CACTVS 3.370C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)C#N
CACTVS 3.370C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)C#N
Name:trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
ChEMBL: CHEMBL2386633
ZINC: ZINC000101680566
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)(download the PDF file).
  • 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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