Chemical Components in the PDB

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2C1 : Summary

Code

2C1

One-letter code

X

Molecule name

N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carbamoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide

Systematic names

ProgramVersionName
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

Formula

C16 H20 Br N5 O5 S2

Formal charge

0

Molecular weight

506.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1sc(c(c1)C)CCOC)NC(=O)Nc2nc(NC(=O)NC)cc(Br)c2
SMILES CACTVS 3.385 CNC(=O)Nc1cc(Br)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)Br
Canonical SMILES CACTVS 3.385 CNC(=O)Nc1cc(Br)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)Br

IUPAC InChI

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)

IUPAC InChI key

OKYOPMCSUZGIPB-UHFFFAOYSA-N
2C1

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-19

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned