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BioLiP

PDB CCD ID: RXD
Number of entries in BioLiP: 1
Chemical formula: C21 H18 F N3 O6
InChI: InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
InChIKey: DQXBKUVWJSZHSI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OCCF)NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O
ACDLabs 10.04FCCOc1cccc(c1)NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2
CACTVS 3.341FCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2)c1
Name:N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
DrugBank: DB08499
ZINC: ZINC000039127317
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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