Chemical Components in the PDB

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NEX : Summary

Code

NEX

One-letter code

X

Molecule name

(1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL

Synonyms

(3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,5,3'-TRIOL
9'-CIS-NEOXANTHIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,3'S,5R,5'R,6R,6'S,8R,9'cis)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol
OpenEye OEToolkits 1.5.0 (1R,3S)-6-[(5E,7E,9E,11E,13E,15Z,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol

Formula

C40 H56 O4

Formal charge

0

Molecular weight

600.87 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC3CC(\C(=C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C12OC2(C)CC(O)CC1(C)C)C)C)C)C)C(O)(C)C3)(C)C
SMILES CACTVS 3.341 CC(=CC=CC=C(C)C=CC=C(C)[CH]=[C]=[C]1C(C)(C)C[CH](O)C[C]1(C)O)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C
Canonical SMILES CACTVS 3.341 CC(=C/C=C/C=C(C)/C=C/C=C(C)/[CH]=[C@@]=[C]1C(C)(C)C[C@H](O)C[C@@]1(C)O)\C=C\C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C\C(=C/C=C/C=C(\C)/C=C/C=C(C)C=C=C1C(C[C@@H](C[C@@]1(C)O)O)(C)C)\C=C\C=C(\C)/C=C/[C@]23C(C[C@@H](C[C@]2(O3)C)O)(C)C

IUPAC InChI

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1

IUPAC InChI key

PGYAYSRVSAJXTE-OQASCVKESA-N
NEX

wwPDB Information

Atom count

100 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-22

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned