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BioLiP

PDB CCD ID: LO1
Number of entries in BioLiP: 1
Chemical formula: C9 H10 N2 O3
InChI: InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)
InChIKey: RKILOCCSAVHHJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCc1ccc(NC(=O)C(O)=O)cc1
ACDLabs 10.04O=C(Nc1ccc(cc1)CN)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN)NC(=O)C(=O)O
Name:[[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID,
ChEMBL: CHEMBL426815
DrugBank: DB02420
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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