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BioLiP

PDB CCD ID: SWN
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N5
InChI: InChI=1S/C22H23N5/c1-2-4-16(5-3-1)10-18-13-25-22-21(18)11-17(12-24-22)19-14-26-27(15-19)20-6-8-23-9-7-20/h1-5,11-15,20,23H,6-10H2,(H,24,25)
InChIKey: UVTQCOUVBMODTI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5
CACTVS 3.385C1CC(CCN1)n2cc(cn2)c3cnc4[nH]cc(Cc5ccccc5)c4c3
Name:3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
ChEMBL: CHEMBL4784342
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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