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Summary Geometry Related PDB entries

RFY

Summary

Name:	I-paroxetine
Synonyms:	(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-iodophenyl)piperidine
Formula:	C19 H20 I N O3
Formal charge:	0
Formula weight:	437.271 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-iodophenyl)piperidine
OpenEye OEToolkits	2.0.7	(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-iodophenyl)piperidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(ccc(C1CCNCC1COc2cc3c(cc2)OCO3)cc4)I
InChI	InChI	1.03	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	InChI	1.03	QJFNUDYGOMCKMV-YOEHRIQHSA-N
SMILES_CANONICAL	CACTVS	3.385	Ic1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3
SMILES	CACTVS	3.385	Ic1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)I
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)I

222415

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