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Summary Geometry Related PDB entries

A1AN8

Summary

Name:	(2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol
Formula:	C13 H18 Cl2 N2 O2
Formal charge:	0
Formula weight:	305.2 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol
OpenEye OEToolkits	2.0.7	(2~{S})-1-[(3~{R})-3-azanylpyrrolidin-1-yl]-3-[3,4-bis(chloranyl)phenoxy]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC1CCN(CC(O)COc2ccc(Cl)c(Cl)c2)C1
InChI	InChI	1.06	InChI=1S/C13H18Cl2N2O2/c14-12-2-1-11(5-13(12)15)19-8-10(18)7-17-4-3-9(16)6-17/h1-2,5,9-10,18H,3-4,6-8,16H2/t9-,10+/m1/s1
InChIKey	InChI	1.06	IIYBAUNDLOGDON-ZJUUUORDSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1CCN(C1)C[C@H](O)COc2ccc(Cl)c(Cl)c2
SMILES	CACTVS	3.385	N[CH]1CCN(C1)C[CH](O)COc2ccc(Cl)c(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1OC[C@H](CN2CC[C@H](C2)N)O)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1OCC(CN2CCC(C2)N)O)Cl)Cl

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PDB entries from 2024-07-17

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