SEQ2FUN

BioLiP

PDB CCD ID: IPW
Number of entries in BioLiP: 2
Chemical formula: C22 H20 Cl N5 O
InChI: InChI=1S/C22H20ClN5O/c23-17-3-1-14(2-4-17)21(29)20-12-26-22-19(20)9-15(10-25-22)16-11-27-28(13-16)18-5-7-24-8-6-18/h1-4,9-13,18,24H,5-8H2,(H,25,26)
InChIKey: AJHFOGJCDKOZKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(cc1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
OpenEye OEToolkits 2.0.5c1cc(ccc1C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl
Name:(4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone
ChEMBL: CHEMBL3596908
ZINC: ZINC000473082920
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).