SEQ2FUN

BioLiP

PDB CCD ID: NA4
Number of entries in BioLiP: 4
Chemical formula: C17 H14 N2 O6
InChI: InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKey: JNRAPROKLOUIRA-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CC(C=O)NC(=O)c2cncc(c1ccc(C(=O)O)cc1)c2
CACTVS 3.341OC(=O)C[CH](NC(=O)c1cncc(c1)c2ccc(cc2)C(O)=O)C=O
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc(cnc2)C(=O)NC(CC(=O)O)C=O)C(=O)O
CACTVS 3.341OC(=O)C[C@H](NC(=O)c1cncc(c1)c2ccc(cc2)C(O)=O)C=O
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc(cnc2)C(=O)N[C@@H](CC(=O)O)C=O)C(=O)O
Name:4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID
ChEMBL: CHEMBL310554
DrugBank: DB08251
ZINC: ZINC000000026888
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).