Chemical Components in the PDB

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K5K : Summary

Code

K5K

One-letter code

X

Molecule name

2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid

Formula

C21 H20 Cl2 N2 O6 S

Formal charge

0

Molecular weight

499.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[CH](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(cc(n2C)C(=O)NC(CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)Cl
Canonical SMILES CACTVS 3.385 Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[C@H](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(cc(n2C)C(=O)N[C@H](CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)Cl

IUPAC InChI

InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1

IUPAC InChI key

CJEJFFCPVBZSIE-OAHLLOKOSA-N
K5K

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-26

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned