SEQ2FUN

BioLiP

PDB CCD ID: 393
Number of entries in BioLiP: 8
Chemical formula: C16 H13 Cl N2 O6
InChI: InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
InChIKey: VABIMMIJVWNHFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)COc1cc(Cl)ccc1C(=O)NCc2cccc(c2)[N+]([O-])=O
ACDLabs 10.04O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2cccc([N+]([O-])=O)c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl
Name:(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID;
IDD393
ChEMBL: CHEMBL241577
DrugBank: DB07030
ZINC: ZINC000013137481
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).