Chemical Components in the PDB

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ZMO : Summary

Code

ZMO

One-letter code

X

Molecule name

S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9Z)-octadec-9-enethioate

Systematic names

ProgramVersionName
ACDLabs 12.01 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9Z)-octadec-9-enethioate
OpenEye OEToolkits 1.7.6 S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (Z)-octadec-9-enethioate

Formula

C29 H55 N2 O8 P S

Formal charge

0

Molecular weight

622.794 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/CCCCCCCC)O
SMILES CACTVS 3.385 CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C29H55N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h11-12,27,34H,4-10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/b12-11-/t27-/m1/s1

IUPAC InChI key

AINKKKUPSQZPIP-FRSJXWKWSA-N
ZMO

wwPDB Information

Atom count

96 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-23

Last modified at

2017-02-28

Status

Released

Obsoleted

Not Assigned