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- ChemComp-B2B: (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-e... -

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Basic information

EntryDatabase: PDB chemical components / ID: B2B
NameName: (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxooctade
Synonyms: tautomycetin analogue TTNB1B

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Chemical information

Composition
Formula: C34H54O12 / Number of atoms: 100 / Formula weight: 654.785 / Formal charge: 0
Others

3mow

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B2B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MOW
History
Create componentApr 26, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / 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(OC(C)C(C)C(O)CC(=O)C(C)C(O)CCC(C)CC(C)CC\C=C(\C=C\C(=O)O)CC)CC(O)C(=C(\C(=O)O)C)\C(=O)O
CACTVS 3.370CCC(=CCC[CH](C)C[CH](C)CC[CH](O)[CH](C)C(=O)C[CH](O)[CH](C)[CH](C)OC(=O)C[CH](O)C(C(O)=O)=C(C)C(O)=O)C=CC(O)=O
OpenEye OEToolkits 1.7.0CCC(=CCCC(C)CC(C)CCC(C(C)C(=O)CC(C(C)C(C)OC(=O)CC(C(=C(C)C(=O)O)C(=O)O)O)O)O)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.370CCC(=C\CC[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C(/C(O)=O)=C(C)/C(O)=O)/C=C/C(O)=O
OpenEye OEToolkits 1.7.0CC/C(=C\CC[C@H](C)C[C@@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H](C)[C@@H](C)OC(=O)C[C@H](/C(=C(\C)/C(=O)O)/C(=O)O)O)O)O)/C=C/C(=O)O

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InChI

InChI 1.03InChI=1S/C34H54O12/c1-8-25(13-15-30(39)40)11-9-10-19(2)16-20(3)12-14-26(35)22(5)28(37)17-27(36)21(4)24(7)46-31(41)18-29(38)32(34(44)45)23(6)33(42)43/h11,13,15,19-22,24,26-27,29,35-36,38H,8-10,12,14,16-18H2,1-7H3,(H,39,40)(H,42,43)(H,44,45)/b15-13+,25-11+,32-23-/t19-,20-,21+,22-,24+,26-,27+,29+/m0/s1

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InChIKey

InChI 1.03AJNPGMLYFPAQEA-YYTMOYMQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
OpenEye OEToolkits 1.7.0(Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-17-ethyl-4,8,20-trihydroxy-3,7,11,13-tetramethyl-6,20-dioxo-icosa-16,18-dien-2-yl]oxy-1-hydroxy-3-oxo-propyl]-3-methyl-but-2-enedioic acid

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PDB entries

Showing all 1 items

PDB-3mow:
Crystal structure of SHP2 in complex with a tautomycetin analog TTN D-1

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