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Summary Geometry Related PDB entries

FBY

Summary

Name:	(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one
Formula:	C18 H21 F2 N5 O2
Formal charge:	0
Formula weight:	377.388 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2C)CCCC)cc(c3O)F
InChI	InChI	1.03	InChI=1S/C18H21F2N5O2/c1-4-5-6-25-14-9-21-18(23-16(14)24(3)10(2)17(25)27)22-11-7-12(19)15(26)13(20)8-11/h7-10,26H,4-6H2,1-3H3,(H,21,22,23)/t10-/m1/s1
InChIKey	InChI	1.03	IQHUYDHFNRXPGH-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCN1C(=O)[C@@H](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc12
SMILES	CACTVS	3.385	CCCCN1C(=O)[CH](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCCN1c2cnc(nc2N([C@@H](C1=O)C)C)Nc3cc(c(c(c3)F)O)F
SMILES	OpenEye OEToolkits	2.0.6	CCCCN1c2cnc(nc2N(C(C1=O)C)C)Nc3cc(c(c(c3)F)O)F

219515

PDB entries from 2024-05-08

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