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- ChemComp-32N: (1S)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 32N
NameName: (1S)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1R,4S)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol

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Chemical information

Composition
Formula: C40H56O3 / Number of atoms: 99 / Formula weight: 584.871 / Formal charge: 0
Others

7f78
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 32N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F78
History
Create componentJul 9, 2021
Modify nameJul 10, 2021
Initial releaseJan 18, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(=CC=CC=C(C)C=CC=C(CO)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C
OpenEye OEToolkits 2.0.7CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)CO

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SMILES CANONICAL

CACTVS 3.385CC(=C\C=C\C=C(C)\C=C\C=C(CO)\C=C\C1=C(C)C[C@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(=C[C@@H](O)CC2(C)C)C
OpenEye OEToolkits 2.0.7CC1=C(C(C[C@H](C1)O)(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(=C[C@H](CC2(C)C)O)C)/C)/CO

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InChI

InChI 1.03InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,23-21+,29-14+,30-15+,31-17+,34-19-/t35-,36+,37+/m1/s1

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InChIKey

InChI 1.03ODGGKCNQKSEQNL-VVAGNOCPSA-N

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PDB entries

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PDB-8hw1:
Far-red light-harvesting complex of Antarctic alga Prasiola crispa

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