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- ChemComp-RRM: (2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carbox... -

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Basic information

EntryDatabase: PDB chemical components / ID: RRM
NameName: (2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

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Chemical information

Composition
Formula: C32H48O7 / Number of atoms: 87 / Formula weight: 544.719 / Formal charge: 0
Others

3wvs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RRM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WVS
History
Create componentJun 13, 2014
Initial releaseOct 1, 2014
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

ACDLabs 12.01O=C(O)\C=C\C(C)C(O)/C=C/C(=C/CC2OC1(OC(\C=C\C(=C\C(=O)O)C)C(CC1)CCCC)CCC2C)C
CACTVS 3.385CCCC[CH]1CC[C]2(CC[CH](C)[CH](CC=C(C)C=C[CH](O)[CH](C)C=CC(O)=O)O2)O[CH]1C=CC(C)=CC(O)=O
OpenEye OEToolkits 1.7.6CCCCC1CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(O)=O)O2)O[C@H]1/C=C/C(C)=C/C(O)=O
OpenEye OEToolkits 1.7.6CCCC[C@H]1CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C

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InChI

InChI 1.03InChI=1S/C32H48O7/c1-6-7-8-26-18-20-32(39-29(26)15-11-23(3)21-31(36)37)19-17-25(5)28(38-32)14-10-22(2)9-13-27(33)24(4)12-16-30(34)35/h9-13,15-16,21,24-29,33H,6-8,14,17-20H2,1-5H3,(H,34,35)(H,36,37)/b13-9+,15-11+,16-12+,22-10+,23-21+/t24-,25-,26-,27-,28+,29-,32-/m0/s1

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InChIKey

InChI 1.03YEZCSKCHOPBNCC-OXNFKLAGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
OpenEye OEToolkits 1.7.6(2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8R,9S)-3-butyl-9-methyl-2-[(1E,3E)-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid

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PDB entries

Showing all 2 items

PDB-3wvs:
Crystal Structure of Cytochrome P450revI

PDB-9ln5:
Crystal structure of P450revI A241L mutant in complex with reveromycin T

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