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- ChemComp-SR6: dolastatin-10 -

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Basic information

EntryDatabase: PDB chemical components / ID: SR6
NameName: dolastatin-10
Synonyms: N,N-dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]- ...Synonyms: N,N-dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide

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Chemical information

Composition
Formula: C42H68N6O6S / Number of atoms: 123 / Formula weight: 785.091 / Formal charge: 0
Others

7tr3

Type: non-polymer / PDB classification: HETAIN / Three letter code: SR6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TR3
History
Create componentJul 7, 2022
Initial releaseJul 20, 2022
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(NC(Cc1ccccc1)c1nccs1)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
CACTVS 3.385CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C)C(C)C
OpenEye OEToolkits 2.0.7CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)c3nccs3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3nccs3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

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InChI

InChI 1.06InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

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InChIKey

InChI 1.06OFDNQWIFNXBECV-VFSYNPLYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
OpenEye OEToolkits 2.0.7(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N}-[(3~{R},4~{S},5~{S})-3-methoxy-1-[(2~{S})-2-[(1~{R},2~{R})-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1~{S})-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-~{N},3-dimethyl-butanamide

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PDB entries

Showing all 1 items

PDB-7tr3:
CaKip3[2-482] - AMP-PNP in complex with a dolastatin-10-stabilized tubulin ring

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