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Summary Geometry Related PDB entries

F8Y

Summary

Name:	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C18 H17 F2 N5 O2
Formal charge:	0
Formula weight:	373.357 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits	2.0.6	(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-8-ethyl-7-methyl-5-prop-2-ynyl-7~{H}-pteridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(c(cc(c1)Nc3nc2N(CC)C(C)C(=O)N(c2cn3)CC#C)F)O)F
InChI	InChI	1.03	InChI=1S/C18H17F2N5O2/c1-4-6-25-14-9-21-18(22-11-7-12(19)15(26)13(20)8-11)23-16(14)24(5-2)10(3)17(25)27/h1,7-10,26H,5-6H2,2-3H3,(H,21,22,23)/t10-/m1/s1
InChIKey	InChI	1.03	ZPVLKVQCFYVQDJ-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
SMILES	CACTVS	3.385	CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)[C@H]1C)CC#C
SMILES	OpenEye OEToolkits	2.0.6	CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1C)CC#C

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数据于2024-07-17公开中

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