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BioLiP

PDB CCD ID: P3Y
Number of entries in BioLiP: 3
Chemical formula: C22 H20 N4 O2
InChI: InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)
InChIKey: GYQRHHQPEMOLKH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccccc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
ACDLabs 10.04O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccccc3OC)cnc4
OpenEye OEToolkits 1.5.0CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4ccccc4OC
Name:5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE
ChEMBL: CHEMBL1235103
DrugBank: DB08350
ZINC: ZINC000016052463
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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