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BioLiP

PDB CCD ID: RFY
Number of entries in BioLiP: 2
Chemical formula: C19 H20 I N O3
InChI: InChI=1S/C19H20INO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
InChIKey: QJFNUDYGOMCKMV-YOEHRIQHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(ccc(C1CCNCC1COc2cc3c(cc2)OCO3)cc4)I
CACTVS 3.385Ic1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.7c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)I
CACTVS 3.385Ic1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)I
Name:I-paroxetine;
(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-iodophenyl)piperidine
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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