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Summary Geometry Related PDB entries

U57

Summary

Name:	(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
Formula:	C14 H20 F N5 O
Formal charge:	0
Formula weight:	293.34 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
OpenEye OEToolkits	2.0.7	(2~{R})-2-[(2-azanyl-7-fluoranyl-pyrido[3,2-d]pyrimidin-4-yl)amino]-2-methyl-hexan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CC)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N
InChI	InChI	1.03	InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1
InChIKey	InChI	1.03	HTCJUBZBSJQWBW-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12
SMILES	CACTVS	3.385	CCCC[C](C)(CO)Nc1nc(N)nc2cc(F)cnc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC[C@](C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N
SMILES	OpenEye OEToolkits	2.0.7	CCCCC(C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N

219869

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