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BioLiP

PDB CCD ID: 15T
Number of entries in BioLiP: 2
Chemical formula: C19 H23 N5 O
InChI: InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1
InChIKey: LLRNGFSFYHDPKW-MGPQQGTHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O
OpenEye OEToolkits 1.7.6CC(c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O
CACTVS 3.370C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CCC#N)CC4
CACTVS 3.370C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@H](CCC#N)CC4
ACDLabs 12.01N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
Name:3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
ChEMBL: CHEMBL2386636
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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