SEQ2FUN

BioLiP

PDB CCD ID: 65K
Number of entries in BioLiP: 0
Chemical formula: C8 H8 N2 O2
InChI: InChI=1S/C8H8N2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H3,9,10)(H,11,12)
InChIKey: OPMDVIDBSGETBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(cc1)C(O)=O
ACDLabs 12.01C(c1ccc(/C(N)=N)cc1)(=O)O
OpenEye OEToolkits 2.0.4c1cc(ccc1C(=N)N)C(=O)O
OpenEye OEToolkits 2.0.4[H]/N=C(/c1ccc(cc1)C(=O)O)\N
Name:4-carbamimidoylbenzoic acid
ChEMBL: CHEMBL178387
ZINC: ZINC000004202339
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).