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8CT : Summary

Code

8CT

One-letter code

X

Molecule name

(6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene

Systematic names

ProgramVersionName
ACDLabs 12.01 (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene
OpenEye OEToolkits 2.0.6 1,3,3-trimethyl-2-[(1~{E},3~{E},5~{Z},7~{Z},9~{Z},11~{E},13~{Z},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R})-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

Formula

C40 H56

Formal charge

0

Molecular weight

536.873 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC=1CCCC(C=1[C@H]=[C@H]C(=[C@H][C@H]=[C@H]C(C)=[C@H][C@H]=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(C)[C@H]=[C@H]C2C(C)=CCCC2(C)C)C)(C)C
SMILES CACTVS 3.385 CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=C[CH]2C(=CCCC2(C)C)C
SMILES OpenEye OEToolkits 2.0.6 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C
Canonical SMILES CACTVS 3.385 CC(=C/C=C\C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)\C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(C)C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\C(=C/C=C\C=C(/C)\C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)\C)/C

IUPAC InChI

InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11-,19-13-,20-14-,27-25+,28-26+,31-17+,32-18-,33-21+,34-22+/t37-/m0/s1

IUPAC InChI key

ANVAOWXLWRTKGA-GZSHKXEASA-N
8CT

wwPDB Information

Atom count

96 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-12

Last modified at

2018-11-16

Status

Released

Obsoleted

Not Assigned