Chemical Components in the PDB

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EYC : Summary

Code

EYC

One-letter code

X

Molecule name

2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid}

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid}
OpenEye OEToolkits 1.9.2 5-(2-chloranylethanoylamino)-2-[2-[4-(2-chloranylethanoylamino)-2-sulfo-phenyl]ethynyl]benzenesulfonic acid

Formula

C18 H14 Cl2 N2 O8 S2

Formal charge

0

Molecular weight

521.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CCl)Nc2ccc(C#Cc1c(cc(cc1)NC(=O)CCl)S(=O)(=O)O)c(c2)S(O)(=O)=O
SMILES CACTVS 3.385 O[S](=O)(=O)c1cc(NC(=O)CCl)ccc1C#Cc2ccc(NC(=O)CCl)cc2[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1NC(=O)CCl)S(=O)(=O)O)C#Cc2ccc(cc2S(=O)(=O)O)NC(=O)CCl
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)c1cc(NC(=O)CCl)ccc1C#Cc2ccc(NC(=O)CCl)cc2[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1NC(=O)CCl)S(=O)(=O)O)C#Cc2ccc(cc2S(=O)(=O)O)NC(=O)CCl

IUPAC InChI

InChI=1S/C18H14Cl2N2O8S2/c19-9-17(23)21-13-5-3-11(15(7-13)31(25,26)27)1-2-12-4-6-14(22-18(24)10-20)8-16(12)32(28,29)30/h3-8H,9-10H2,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)

IUPAC InChI key

KKVZAHKPXRPKDH-UHFFFAOYSA-N
EYC

wwPDB Information

Atom count

46 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-07

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned