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BioLiP

PDB CCD ID: 2JP
Number of entries in BioLiP: 2
Chemical formula: C13 H12 N2 O3
InChI: InChI=1S/C13H12N2O3/c16-12(5-6-13(17)18)15-11-7-9-3-1-2-4-10(9)8-14-11/h1-4,7-8H,5-6H2,(H,17,18)(H,14,15,16)
InChIKey: CJIVLGFQCOFDOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCC(=O)Nc2ncc1ccccc1c2
OpenEye OEToolkits 1.7.6c1ccc2cnc(cc2c1)NC(=O)CCC(=O)O
CACTVS 3.385OC(=O)CCC(=O)Nc1cc2ccccc2cn1
Name:4-(isoquinolin-3-ylamino)-4-oxobutanoic acid
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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