Chemical Components in the PDB

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ZMK : Summary

Code

ZMK

One-letter code

X

Molecule name

methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxoheptanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxoheptanoate
OpenEye OEToolkits 1.7.6 methyl 7-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxidanylidene-heptanoate

Formula

C19 H35 N2 O10 P S

Formal charge

0

Molecular weight

514.527 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCC(=O)OC
SMILES CACTVS 3.370 COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)OC)O
Canonical SMILES CACTVS 3.370 COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)OC)O

IUPAC InChI

InChI=1S/C19H35N2O10PS/c1-19(2,13-31-32(27,28)29)17(25)18(26)21-10-9-14(22)20-11-12-33-16(24)8-6-4-5-7-15(23)30-3/h17,25H,4-13H2,1-3H3,(H,20,22)(H,21,26)(H2,27,28,29)/t17-/m1/s1

IUPAC InChI key

HCFLUHFHCAMJNF-QGZVFWFLSA-N
ZMK

wwPDB Information

Atom count

68 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-01

Last modified at

2012-10-12

Status

Released

Obsoleted

Not Assigned