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Summary Geometry Related PDB entries

QUN

Summary

Name:	QUINACRINE
Synonyms:	6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2-METHOXYACRIDINE
Formula:	C23 H30 Cl N3 O
Formal charge:	0
Formula weight:	399.957 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4R)-N~4~-(6-chloro-2-methoxyacridin-9-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
OpenEye OEToolkits	1.5.0	(4R)-N'-(6-chloro-2-methoxy-acridin-9-yl)-N,N-diethyl-pentane-1,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2ccc1c(c3c(nc1c2)ccc(OC)c3)NC(C)CCCN(CC)CC
SMILES_CANONICAL	CACTVS	3.341	CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
SMILES	CACTVS	3.341	CCN(CC)CCC[CH](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(CC)CCC[C@@H](C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
SMILES	OpenEye OEToolkits	1.5.0	CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
InChI	InChI	1.03	InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1
InChIKey	InChI	1.03	GPKJTRJOBQGKQK-MRXNPFEDSA-N

222415

건을2024-07-10부터공개중

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