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- ChemComp-MQW: (4~{R})-2-[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-3-methyl-2-[[(4~{Z},6~... -

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Basic information

EntryDatabase: PDB chemical components / ID: MQW
NameName: (4~{R})-2-[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-3-methyl-2-[[(4~{Z},6~{S},9~{S},12~{S})-2,8,11-tris(oxidanylidene)-6,9-di(propan-2-yl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino] ...Name: (4~{R})-2-[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-3-methyl-2-[[(4~{Z},6~{S},9~{S},12~{S})-2,8,11-tris(oxidanylidene)-6,9-di(propan-2-yl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C38H54N8O9S / Number of atoms: 110 / Formula weight: 798.949 / Formal charge: 0
Others

6t6x

Type: non-polymer / PDB classification: HETAIN / Three letter code: MQW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T6X
History
Create componentOct 21, 2019
Other modificationOct 21, 2019
Initial releaseJul 15, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)[CH]1NC(=O)[CH]2CCCN2C(=O)CN=C(N[CH](C(C)C)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CC(O)=O)C4=N[CH](CS4)C(O)=O)[CH](NC1=O)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C1C(=O)NC(C(=NCC(=O)N2CCCC2C(=O)N1)NC(C(C)C)C(=O)NC(Cc3ccccc3)C(=O)NC(CC(=O)O)C4=NC(CS4)C(=O)O)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN=C(N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CC(O)=O)C4=N[C@@H](CS4)C(O)=O)[C@@H](NC1=O)C(C)C
OpenEye OEToolkits 2.0.7CC(C)[C@H]1C(=O)N[C@H](/C(=N/CC(=O)N2CCC[C@H]2C(=O)N1)/N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CC(=O)O)C4=N[C@@H](CS4)C(=O)O)C(C)C

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InChI

InChI 1.03InChI=1S/C38H54N8O9S/c1-19(2)29-32(39-17-27(47)46-14-10-13-26(46)34(51)45-31(21(5)6)36(53)44-29)43-30(20(3)4)35(52)40-23(15-22-11-8-7-9-12-22)33(50)41-24(16-28(48)49)37-42-25(18-56-37)38(54)55/h7-9,11-12,19-21,23-26,29-31H,10,13-18H2,1-6H3,(H,39,43)(H,40,52)(H,41,50)(H,44,53)(H,45,51)(H,48,49)(H,54,55)/t23-,24+,25-,26-,29-,30-,31-/m0/s1

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InChIKey

InChI 1.03PXXAKUWJCGKVNK-JQXGNVTOSA-N

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PDB entries

Showing all 1 items

PDB-6t6x:
Structure of the Bottromycin epimerase BotH in complex with substrate

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