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BioLiP

PDB CCD ID: DK2
Number of entries in BioLiP: 2
Chemical formula: C18 H13 N O7
InChI: InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChIKey: QISJEFYTLZTWIQ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)[C@@H](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O
CACTVS 3.341OC(=O)[CH](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@H](C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O
ACDLabs 10.04O=C(O)C(N2C(=O)c1cc(ccc1C2=O)C(=O)O)Cc3ccc(O)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O
Name:2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
ChEMBL: CHEMBL264702
DrugBank: DB07663
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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