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- ChemComp-BC9: (1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9... -

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Basic information

EntryDatabase: PDB chemical components / ID: BC9
NameName: (1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid

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Chemical information

Composition
Formula: C27H43NO6 / Number of atoms: 77 / Formula weight: 477.633 / Formal charge: 0
Others

4ttv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BC9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TTV
History
Create componentJun 24, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 30, 2015
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)C1CCC1C2OC(=O)CC(O)C(C)CC(C)CC(C)CC(C(O)C(C#N)=CCCC2)C
CACTVS 3.385C[CH]1C[CH](C)C[CH](C)[CH](O)C(=CCCC[CH](OC(=O)C[CH](O)[CH](C)C1)[CH]2CC[CH]2C(O)=O)C#N
OpenEye OEToolkits 1.9.2CC1CC(CC(C(C(=CCCCC(OC(=O)CC(C(C1)C)O)C2CCC2C(=O)O)C#N)O)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)C(=C/CCC[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]2CC[C@H]2C(O)=O)/C#N
OpenEye OEToolkits 1.9.2C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C/CCC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CC[C@H]2C(=O)O)/C#N)O)C)C

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InChI

InChI 1.03InChI=1S/C27H43NO6/c1-16-11-17(2)13-19(4)26(31)20(15-28)7-5-6-8-24(21-9-10-22(21)27(32)33)34-25(30)14-23(29)18(3)12-16/h7,16-19,21-24,26,29,31H,5-6,8-14H2,1-4H3,(H,32,33)/b20-7+/t16-,17+,18-,19-,21+,22+,23-,24-,26+/m0/s1

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InChIKey

InChI 1.03KHMHNBNVTBTHJD-IIZLMIOOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid
OpenEye OEToolkits 1.9.2(1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-9,11,13,15-tetramethyl-8,16-bis(oxidanyl)-18-oxidanylidene-1-oxacyclooctadec-6-en-2-yl]cyclobutane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4ttv:
Crystal structure of human ThrRS complexing with a bioengineered macrolide BC194

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