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Summary Geometry Related PDB entries

NQJ

Summary

Name:	methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
Formula:	C23 H20 Cl F3 N2 O5 S2
Formal charge:	0
Formula weight:	560.994 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
OpenEye OEToolkits	2.0.7	methyl (2~{R})-2-[[5-[[2-chloranyl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methyl-thiophen-2-yl]carbonylamino]-3-phenyl-propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC(C(Cc1ccccc1)NC(c3cc(C)c(S(Nc2c(ccc(c2)C(F)(F)F)Cl)(=O)=O)s3)=O)=O
InChI	InChI	1.03	InChI=1S/C23H20ClF3N2O5S2/c1-13-10-19(20(30)28-18(21(31)34-2)11-14-6-4-3-5-7-14)35-22(13)36(32,33)29-17-12-15(23(25,26)27)8-9-16(17)24/h3-10,12,18,29H,11H2,1-2H3,(H,28,30)/t18-/m1/s1
InChIKey	InChI	1.03	YYXGZAWTALWJLJ-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@@H](Cc1ccccc1)NC(=O)c2sc(c(C)c2)[S](=O)(=O)Nc3cc(ccc3Cl)C(F)(F)F
SMILES	CACTVS	3.385	COC(=O)[CH](Cc1ccccc1)NC(=O)c2sc(c(C)c2)[S](=O)(=O)Nc3cc(ccc3Cl)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(sc1S(=O)(=O)Nc2cc(ccc2Cl)C(F)(F)F)C(=O)N[C@H](Cc3ccccc3)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(sc1S(=O)(=O)Nc2cc(ccc2Cl)C(F)(F)F)C(=O)NC(Cc3ccccc3)C(=O)OC

223532

PDB entries from 2024-08-07

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