SEQ2FUN

BioLiP

PDB CCD ID: N1H
Number of entries in BioLiP: 1
Chemical formula: C21 H16 N4 O5
InChI: InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)
InChIKey: BVBGZXXLVHYBKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c1cccc(c1)c4cc(cc(c3cc2nc(ccc2n3)N)c4O)CC(=O)O
CACTVS 3.341Nc1ccc2[nH]c(cc2n1)c3cc(CC(O)=O)cc(c3O)c4cccc(c4)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])c2cc(cc(c2O)c3cc4c([nH]3)ccc(n4)N)CC(=O)O
Name:{5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID
ChEMBL: CHEMBL377956
DrugBank: DB08232
ZINC: ZINC000014953807
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).