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Summary Geometry Related PDB entries

F87

Summary

Name:	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C21 H23 F2 N5 O2
Formal charge:	0
Formula weight:	415.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-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]-7-methyl-8-(3-methylbutyl)-5-prop-2-ynyl-7~{H}-pteridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2cc1N(C(=O)C(C)N(c1nc2Nc3cc(F)c(O)c(c3)F)CCC(C)C)CC#C
InChI	InChI	1.03	InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m1/s1
InChIKey	InChI	1.03	IHZPRIAIJQSUAF-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
SMILES	CACTVS	3.385	CC(C)CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C
SMILES	OpenEye OEToolkits	2.0.6	CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C

226707

數據於2024-10-30公開中

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