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Summary Geometry Related PDB entries

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Summary

Name:	[(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone
Formula:	C21 H28 Cl N3 O
Formal charge:	0
Formula weight:	373.92 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone
OpenEye OEToolkits	2.0.7	1-adamantyl-[4-(2-azanyl-5-chloranyl-phenyl)piperazin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(CC1)c1cc(Cl)ccc1N)C12CC3CC(C1)CC(C3)C2
InChI	InChI	1.06	InChI=1S/C21H28ClN3O/c22-17-1-2-18(23)19(10-17)24-3-5-25(6-4-24)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13,23H2/t14-,15+,16-,21-
InChIKey	InChI	1.06	SNWNZTLWPJKTEO-OFIQSVQDSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
SMILES	CACTVS	3.385	Nc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cl)N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cl)N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)N

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