Chemical Components in the PDB

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Q6L : Summary

Code

Q6L

One-letter code

X

Molecule name

(1~{S})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]cyclohex-3-en-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]cyclohex-3-en-1-ol

Formula

C40 H58 O2

Formal charge

0

Molecular weight

570.887 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(CCC1=C(C)C[CH](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(CC(C1)O)(C)C)CCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C
Canonical SMILES CACTVS 3.385 CC(/CCC1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(C[C@H](C1)O)(C)C)CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C

IUPAC InChI

InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,25,35-37,41-42H,22,24,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-/m0/s1

IUPAC InChI key

ULGXMGDBVFOYRY-NBTBXAKCSA-N
Q6L

wwPDB Information

Atom count

100 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-24

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned