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Summary Geometry Related PDB entries

YR7

Summary

Name:	2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
Formula:	C23 H39 F N6 O2
Formal charge:	0
Formula weight:	450.593 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
OpenEye OEToolkits	2.0.7	2-(butylamino)-~{N}-[1-(3-fluoranylpropyl)piperidin-4-yl]-4-[(4-oxidanylcyclohexyl)amino]pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1CCC(CC1)Nc1nc(NCCCC)ncc1C(=O)NC1CCN(CCCF)CC1
InChI	InChI	1.03	InChI=1S/C23H39FN6O2/c1-2-3-12-25-23-26-16-20(21(29-23)27-17-5-7-19(31)8-6-17)22(32)28-18-9-14-30(15-10-18)13-4-11-24/h16-19,31H,2-15H2,1H3,(H,28,32)(H2,25,26,27,29)/t17-,19-
InChIKey	InChI	1.03	KOWRWJFANSWOCN-UAPYVXQJSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]3CC[C@H](O)CC3)n1
SMILES	CACTVS	3.385	CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[CH]3CC[CH](O)CC3)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NC3CCN(CC3)CCCF
SMILES	OpenEye OEToolkits	2.0.7	CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NC3CCN(CC3)CCCF

224572

数据于2024-09-04公开中

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