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WZV

Summary

Name:	5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide
Formula:	C20 H20 F3 N5 O3
Formal charge:	0
Formula weight:	435.4 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[(4S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl}-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
OpenEye OEToolkits	1.9.2	N-[3-[(4S)-2-azanyl-1,4-dimethyl-6-oxidanylidene-5H-pyrimidin-4-yl]phenyl]-5-[2,2,2-tris(fluoranyl)ethoxy]pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3N(C(=NC(c2cccc(NC(=O)c1ncc(OCC(F)(F)F)cc1)c2)(C)C3)N)C
InChI	InChI	1.03	InChI=1S/C20H20F3N5O3/c1-19(9-16(29)28(2)18(24)27-19)12-4-3-5-13(8-12)26-17(30)15-7-6-14(10-25-15)31-11-20(21,22)23/h3-8,10H,9,11H2,1-2H3,(H2,24,27)(H,26,30)/t19-/m0/s1
InChIKey	InChI	1.03	ZJFIBYCNZHIVEL-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=N[C@@](C)(CC1=O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
SMILES	CACTVS	3.385	CN1C(=N[C](C)(CC1=O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@]1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(F)F

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PDB entries from 2024-05-15

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