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Summary Geometry Related PDB entries

6RV

Summary

Name:	(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
Formula:	C16 H8 Cl F6 N5 O S
Formal charge:	0
Formula weight:	467.776 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m0/s1
InChIKey	InChI	1.03	FTIBNGABJNFFAI-POYBYMJQSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@@H]4C[C@H]4C#N)C(F)(F)F)n1
SMILES	CACTVS	3.385	FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)[C@@H]4C[C@H]4C#N)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.5	c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)C4CC4C#N)C(F)(F)F

221716

PDB entries from 2024-06-26

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