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Summary Geometry Related PDB entries

YVF

Summary

Name:	methyl (2R)-2-({(1M)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate
Formula:	C20 H18 F3 N3 O3 S
Formal charge:	0
Formula weight:	437.435 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (2R)-2-({(1M)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate
OpenEye OEToolkits	2.0.7	methyl (2~{R})-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbonylamino]-2-thiophen-2-yl-propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C)(c1cccs1)C(=O)OC)c1cc(C)n(n1)c1cc(ccc1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C20H18F3N3O3S/c1-12-10-15(25-26(12)14-7-4-6-13(11-14)20(21,22)23)17(27)24-19(2,18(28)29-3)16-8-5-9-30-16/h4-11H,1-3H3,(H,24,27)/t19-/m0/s1
InChIKey	InChI	1.06	XCJKFSDARVULKK-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@@](C)(NC(=O)c1cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3
SMILES	CACTVS	3.385	COC(=O)[C](C)(NC(=O)c1cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)N[C@@](C)(c3cccs3)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)NC(C)(c3cccs3)C(=O)OC

223532

PDB entries from 2024-08-07

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