Chemical Components in the PDB

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7BL : Summary

Code

7BL

One-letter code

X

Molecule name

(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one

Synonyms

biselyngbyolide B

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one
OpenEye OEToolkits 1.9.2 (4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-4-oxidanyl-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one

Formula

C27 H40 O4

Formal charge

0

Molecular weight

428.604 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC=[C@H]C\C(=C/C1CC=CC=CCC(C=C(C(OC)CC=CC(CC(O1)=O)O)C)C)C
SMILES CACTVS 3.385 CO[CH]1CC=C[CH](O)CC(=O)O[CH](CC=CC=CC[CH](C)C=C1C)C=C(C)CC=CC
SMILES OpenEye OEToolkits 1.9.2 CC=CCC(=CC1CC=CC=CCC(C=C(C(CC=CC(CC(=O)O1)O)OC)C)C)C
Canonical SMILES CACTVS 3.385 CO[C@H]1C/C=C/[C@@H](O)CC(=O)O[C@H](C\C=C\C=C\C[C@H](C)\C=C1/C)\C=C(C)/C/C=C/C
Canonical SMILES OpenEye OEToolkits 1.9.2 C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H](/C=C(/[C@H](C/C=C/[C@H](CC(=O)O1)O)OC)\C)C)/C

IUPAC InChI

InChI=1S/C27H40O4/c1-6-7-13-22(3)19-25-16-11-9-8-10-14-21(2)18-23(4)26(30-5)17-12-15-24(28)20-27(29)31-25/h6-12,15,18-19,21,24-26,28H,13-14,16-17,20H2,1-5H3/b7-6+,10-8+,11-9+,15-12+,22-19-,23-18+/t21-,24+,25+,26-/m0/s1

IUPAC InChI key

DVYYXLNVAXSASA-BEVCVMOBSA-N
7BL

wwPDB Information

Atom count

71 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned