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BioLiP

PDB CCD ID: VXV
Number of entries in BioLiP: 19
Chemical formula: C17 H15 Cl N2 O3
InChI: InChI=1S/C17H15ClN2O3/c18-11-7-10(8-12(21)9-11)3-2-6-19-14-5-1-4-13-15(14)17(23)20-16(13)22/h1,4-5,7-9,19,21H,2-3,6H2,(H,20,22,23)
InChIKey: BCBHSHIOMUVWNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(Cl)cc(CCCNc2cccc3C(=O)NC(=O)c23)c1
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NCCCc3cc(cc(c3)Cl)O)C(=O)NC2=O
ACDLabs 12.01C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3cc(cc(c3)O)Cl
Name:4-{[3-(3-chloro-5-hydroxyphenyl)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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