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BioLiP Library

PDB CCD ID: KT4
Number of entries in BioLiP: 18
Chemical formula: C17 H16 N2 O4
InChI: InChI=1S/C17H16N2O4/c20-11-7-6-10(14(21)9-11)3-2-8-18-13-5-1-4-12-15(13)17(23)19-16(12)22/h1,4-7,9,18,20-21H,2-3,8H2,(H,19,22,23)
InChIKey: VXZFLUMBYFLMPU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3ccc(cc3O)O
CACTVS 3.385Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O
Name:4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
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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