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BioLiP

PDB CCD ID: 6TU
Number of entries in BioLiP: 1
Chemical formula: C19 H17 N O4
InChI: InChI=1S/C19H17NO4/c1-3-6-16-14-9-5-10-15(19(22)23)17(14)18(21)20(16)12-7-4-8-13(11-12)24-2/h3-5,7-11,16H,1,6H2,2H3,(H,22,23)/t16-/m0/s1
InChIKey: PDSXXDOIHKJRKJ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5COc1cccc(c1)N2[C@H](c3cccc(c3C2=O)C(=O)O)CC=C
OpenEye OEToolkits 2.0.5COc1cccc(c1)N2C(c3cccc(c3C2=O)C(=O)O)CC=C
CACTVS 3.385COc1cccc(c1)N2[CH](CC=C)c3cccc(C(O)=O)c3C2=O
CACTVS 3.385COc1cccc(c1)N2[C@@H](CC=C)c3cccc(C(O)=O)c3C2=O
Name:(1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid
ZINC: ZINC000000211889
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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