Chemical Components in the PDB

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T65 : Summary

Code

T65

One-letter code

X

Molecule name

2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[(~{E})-[(~{E})-2-oxidanylidenehexadec-5-enylidene]amino]ethanoic acid

Formula

C18 H31 N O3

Formal charge

0

Molecular weight

309.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCC=CCCC(=O)C=NCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCC=CCCC(=O)C=NCC(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCC\C=C\CCC(=O)C=NCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCC/C=C/CCC(=O)/C=N/CC(=O)O

IUPAC InChI

InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-19-16-18(21)22/h11-12,15H,2-10,13-14,16H2,1H3,(H,21,22)/b12-11+,19-15+

IUPAC InChI key

YSSZBWQPDXCJEP-IHFZGXTKSA-N
T65

wwPDB Information

Atom count

53 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-01

Last modified at

2017-11-17

Status

Released

Obsoleted

Not Assigned