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Summary Geometry Related PDB entries

2C1

Summary

Name:	N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carbamoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
Formula:	C16 H20 Br N5 O5 S2
Formal charge:	0
Formula weight:	506.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carbamoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
OpenEye OEToolkits	1.7.6	1-[4-bromanyl-6-[[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonylcarbamoylamino]pyridin-2-yl]-3-methyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1sc(c(c1)C)CCOC)NC(=O)Nc2nc(NC(=O)NC)cc(Br)c2
InChI	InChI	1.03	InChI=1S/C16H20BrN5O5S2/c1-9-6-14(28-11(9)4-5-27-3)29(25,26)22-16(24)21-13-8-10(17)7-12(19-13)20-15(23)18-2/h6-8H,4-5H2,1-3H3,(H4,18,19,20,21,22,23,24)
InChIKey	InChI	1.03	OKYOPMCSUZGIPB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)Nc1cc(Br)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1
SMILES	CACTVS	3.385	CNC(=O)Nc1cc(Br)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)Br
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)Br

219869

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