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Summary Geometry Related PDB entries

4K7

Summary

Name:	(5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide
Formula:	C24 H29 Cl2 N3 O
Formal charge:	0
Formula weight:	446.413 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide
OpenEye OEToolkits	1.9.2	(5R)-2-[(3,4-dichlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1C)CNC(=O)N4CCCC2(CCN(C2)Cc3ccc(c(c3)Cl)Cl)C4
InChI	InChI	1.03	InChI=1S/C24H29Cl2N3O/c1-18-3-5-19(6-4-18)14-27-23(30)29-11-2-9-24(17-29)10-12-28(16-24)15-20-7-8-21(25)22(26)13-20/h3-8,13H,2,9-12,14-17H2,1H3,(H,27,30)/t24-/m1/s1
InChIKey	InChI	1.03	YFDASBFQKMHSSJ-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1
SMILES	CACTVS	3.385	Cc1ccc(CNC(=O)N2CCC[C]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)CNC(=O)N2CCC[C@@]3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)CNC(=O)N2CCCC3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl

224931

PDB entries from 2024-09-11

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