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BioLiP

PDB CCD ID: WH6
Number of entries in BioLiP: 2
Chemical formula: C23 H17 N O6
InChI: InChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1
InChIKey: GPOKTQCDBPECSS-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2C[C@H](CC(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O
CACTVS 3.341OC(=O)C[CH](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O
ACDLabs 10.04O=C(O)CC(N2C(=O)c1ccc(cc1C2=O)C(=O)O)Cc4c3ccccc3ccc4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC(CC(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O
CACTVS 3.341OC(=O)C[C@@H](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O
Name:2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
DrugBank: DB08731
ZINC: ZINC000016052515
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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