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Summary Geometry Related PDB entries

U9I

Summary

Name:	methyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
Formula:	C19 H25 Cl2 N3 O3
Formal charge:	0
Formula weight:	414.326 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
OpenEye OEToolkits	2.0.7	methyl (3~{R})-4-[2-(3,4-dichlorophenyl)ethanoyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)CC(=O)N1CCN(CC1CN1CCCC1)C(=O)OC
InChI	InChI	1.06	InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1
InChIKey	InChI	1.06	HJUAKZYKCANOOZ-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	COC(=O)N1CCN([CH](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)N1CCN([C@@H](C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl

222415

PDB entries from 2024-07-10

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