Chemical Components in the PDB

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UP0 : Summary

Code

UP0

One-letter code

X

Molecule name

(1~{Z},3~{R},4~{S},7~{S},8~{Z})-8-ethylidene-4,7-bis(oxidanyl)-5-oxidanylidene-3-propyl-cyclononene-1,2-dicarboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{Z},3~{R},4~{S},7~{S},8~{Z})-8-ethylidene-4,7-bis(oxidanyl)-5-oxidanylidene-3-propyl-cyclononene-1,2-dicarboxylic acid

Formula

C16 H22 O7

Formal charge

0

Molecular weight

326.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC[CH]1[CH](O)C(=O)C[CH](O)C(CC(=C1C(O)=O)C(O)=O)=CC
SMILES OpenEye OEToolkits 2.0.7 CCCC1C(C(=O)CC(C(=CC)CC(=C1C(=O)O)C(=O)O)O)O
Canonical SMILES CACTVS 3.385 CCC[C@H]/1[C@H](O)C(=O)C[C@H](O)\C(CC(=C/1C(O)=O)/C(O)=O)=C/C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC[C@H]/1[C@@H](C(=O)C[C@@H](/C(=C\C)/C/C(=C1/C(=O)O)/C(=O)O)O)O

IUPAC InChI

InChI=1S/C16H22O7/c1-3-5-9-13(16(22)23)10(15(20)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3,(H,20,21)(H,22,23)/b8-4-,13-10-/t9-,11+,14+/m1/s1

IUPAC InChI key

YFQGJJCDYCWLSI-KRKAZGBPSA-N
UP0

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-08

Last modified at

2023-03-17

Status

Released

Obsoleted

Not Assigned