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- ChemComp-3GT: (3beta,4beta,5beta,10beta,11E,13E)-maytansine -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 3GT
NameName: (3beta,4beta,5beta,10beta,11E,13E)-maytansine

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Chemical information

Composition
Formula: C34H46ClN3O10 / Number of atoms: 94 / Formula weight: 692.196 / Formal charge: 0
Others

4tv8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3GT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TV8
History
Create componentAug 17, 2014
Initial releaseAug 27, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / KEGG_Ligand / LipidMaps / Metabolights / 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(N(C)C(C(=O)OC3CC(=O)N(c1c(Cl)c(OC)cc(c1)CC(=CC=CC(OC)C2(O)NC(=O)OC(C2)C(C)C4OC34C)C)C)C)C
CACTVS 3.385CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(C)=O)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4
OpenEye OEToolkits 1.9.2CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4
OpenEye OEToolkits 1.9.2C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O

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InChI

InChI 1.03InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1

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InChIKey

InChI 1.03WKPWGQKGSOKKOO-RSFHAFMBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3beta,4beta,5beta,10beta,11E,13E)-maytansine

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PDB entries

Showing all 1 items

PDB-4tv8:
Tubulin-Maytansine complex

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