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BioLiP

PDB CCD ID: 1RS
Number of entries in BioLiP: 2
Chemical formula: C13 H15 N5
InChI: InChI=1S/C13H15N5/c1-4-14-5-2-9(1)18-8-17-11-7-16-13-10(12(11)18)3-6-15-13/h3,6-9,14H,1-2,4-5H2,(H,15,16)
InChIKey: VTICMARMQUNXBS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c[nH]c2c1c3c(cn2)ncn3C4CCNCC4
ACDLabs 12.01n4c1nccc1c2c(ncn2C3CCNCC3)c4
CACTVS 3.370C1CC(CCN1)n2cnc3cnc4[nH]ccc4c23
Name:1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
ChEMBL: CHEMBL2152306
ZINC: ZINC000095571888
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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