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BioLiP

PDB CCD ID: 0Q2
Number of entries in BioLiP: 2
Chemical formula: C15 H18 N4 O
InChI: InChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h6,8,10-11,20H,2-5,7H2,1H3/t10-,11-/m1/s1
InChIKey: IWJKSSOUXRKEPE-GHMZBOCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1nc2cnc3c(c2n1C4CCCC(C4)O)CC=N3
ACDLabs 12.01N1=CCc3c1ncc2nc(n(c23)C4CCCC(O)C4)C
OpenEye OEToolkits 1.7.6Cc1nc2cnc3c(c2n1[C@@H]4CCC[C@H](C4)O)CC=N3
CACTVS 3.370Cc1nc2cnc3N=CCc3c2n1[CH]4CCC[CH](O)C4
CACTVS 3.370Cc1nc2cnc3N=CCc3c2n1[C@@H]4CCC[C@@H](O)C4
Name:(1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol
ZINC: ZINC000103520676
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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