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Summary Geometry Related PDB entries

QSY

Summary

Name:	N-[3-(8-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propyl]-N-methylcyclohexanaminium
Formula:	C21 H29 N4 O2
Formal charge:	1
Formula weight:	369.481 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(8-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propyl]-N-methylcyclohexanaminium
OpenEye OEToolkits	2.0.7	cyclohexyl-[3-(8-methoxy-4-oxidanylidene-5~{H}-pyrimido[5,4-b]indol-3-yl)propyl]-methyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(ccc3nc1c(N=CN(C1=O)CCC[NH+](C2CCCCC2)C)c3c4)OC
InChI	InChI	1.03	InChI=1S/C21H28N4O2/c1-24(15-7-4-3-5-8-15)11-6-12-25-14-22-19-17-13-16(27-2)9-10-18(17)23-20(19)21(25)26/h9-10,13-15,23H,3-8,11-12H2,1-2H3/p+1
InChIKey	InChI	1.03	ZZYFLPWOLNEUGF-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2[nH]c3C(=O)N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1
SMILES	CACTVS	3.385	COc1ccc2[nH]c3C(=O)N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[NH+](CCCN1C=Nc2c3cc(ccc3[nH]c2C1=O)OC)C4CCCCC4
SMILES	OpenEye OEToolkits	2.0.7	C[NH+](CCCN1C=Nc2c3cc(ccc3[nH]c2C1=O)OC)C4CCCCC4

226707

數據於2024-10-30公開中

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