SEQ2FUN

BioLiP

PDB CCD ID: 92P
Number of entries in BioLiP: 2
Chemical formula: C9 H8 N2 O2
InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h2-5H,1H3,(H,10,11)
InChIKey: XYRUNIAHPKBUJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1c[nH]c2ncccc12
OpenEye OEToolkits 1.9.2COC(=O)c1c[nH]c2c1cccn2
ACDLabs 12.01O=C(OC)c2c1cccnc1nc2
Name:1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID
ChEMBL: CHEMBL2391621
ZINC: ZINC000037593646
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).