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BioLiP

PDB CCD ID: 23C
Number of entries in BioLiP: 2
Chemical formula: C22 H15 N O6
InChI: InChI=1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1
InChIKey: CZNPWASYMRBJCX-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC(C(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O
ACDLabs 10.04O=C(O)C(N2C(=O)c1ccc(cc1C2=O)C(=O)O)Cc4c3ccccc3ccc4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2C[C@H](C(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O
CACTVS 3.341OC(=O)[CH](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O
CACTVS 3.341OC(=O)[C@@H](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O
Name:2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
ChEMBL: CHEMBL405886
DrugBank: DB06922
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)(download the PDF file).
  • 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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