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Summary Geometry Related PDB entries

MH7

Summary

Name:	N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide
Formula:	C20 H35 N5 O2
Formal charge:	0
Formula weight:	377.524 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide
OpenEye OEToolkits	1.7.6	N-butyl-2-(butylamino)-N-methyl-4-[(4-oxidanylcyclohexyl)amino]pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cnc(nc1NC2CCC(O)CC2)NCCCC)N(CCCC)C
InChI	InChI	1.03	InChI=1S/C20H35N5O2/c1-4-6-12-21-20-22-14-17(19(27)25(3)13-7-5-2)18(24-20)23-15-8-10-16(26)11-9-15/h14-16,26H,4-13H2,1-3H3,(H2,21,22,23,24)/t15-,16-
InChIKey	InChI	1.03	XUYGOTAWDBTFJQ-WKILWMFISA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCNc1ncc(C(=O)N(C)CCCC)c(N[C@@H]2CC[C@@H](O)CC2)n1
SMILES	CACTVS	3.385	CCCCNc1ncc(C(=O)N(C)CCCC)c(N[CH]2CC[CH](O)CC2)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)N(C)CCCC
SMILES	OpenEye OEToolkits	1.7.6	CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)N(C)CCCC

221051

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