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Summary Geometry Related PDB entries

NKL

Summary

Name:	2-chloranyl-1-[2-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
Formula:	C21 H27 Cl2 N3 O3
Formal charge:	0
Formula weight:	440.363 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-chloranyl-1-[2-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H27Cl2N3O3/c22-13-18(27)25-9-5-20(6-10-25)14-26(15-20)19(28)21(7-11-29-12-8-21)24-17-3-1-16(23)2-4-17/h1-4,24H,5-15H2
InChIKey	InChI	1.06	YPUPNZZMUSVHSB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N1CCC2(CC1)CN(C2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4
SMILES	CACTVS	3.385	ClCC(=O)N1CCC2(CC1)CN(C2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)N3CC4(C3)CCN(CC4)C(=O)CCl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)N3CC4(C3)CCN(CC4)C(=O)CCl)Cl

250835

PDB entries from 2026-03-18

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