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Summary Geometry Related PDB entries

NE9

Summary

Name:	2-chloranyl-N-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]ethanamide
Formula:	C22 H29 Cl2 N3 O3
Formal charge:	0
Formula weight:	454.39 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H29Cl2N3O3/c23-15-19(28)25-18-13-21(14-18)5-9-27(10-6-21)20(29)22(7-11-30-12-8-22)26-17-3-1-16(24)2-4-17/h1-4,18,26H,5-15H2,(H,25,28)
InChIKey	InChI	1.06	BCCVMEZMRYSIML-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)NC1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1
SMILES	CACTVS	3.385	ClCC(=O)NC1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CC(C4)NC(=O)CCl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CC(C4)NC(=O)CCl)Cl

222415

PDB entries from 2024-07-10

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