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- ChemComp-IM0: 4-[[3-(2-azanylethoxy)-2-oxidanyl-4-[[5-[[(2~{S})-2-[[4-[(6-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: IM0
NameName: 4-[[3-(2-azanylethoxy)-2-oxidanyl-4-[[5-[[(2~{S})-2-[[4-[(6-oxidanylnaphthalen-2-yl)carbonylamino]phenyl]carbonylamino]-3-(1~{H}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino] ...Name: 4-[[3-(2-azanylethoxy)-2-oxidanyl-4-[[5-[[(2~{S})-2-[[4-[(6-oxidanylnaphthalen-2-yl)carbonylamino]phenyl]carbonylamino]-3-(1~{H}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid

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Chemical information

Composition
Formula: C46H40N10O12 / Number of atoms: 108 / Formula weight: 924.87 / Formal charge: 0
Others

7z9g

Type: non-polymer / PDB classification: HETAIN / Three letter code: IM0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z9G
History
Create componentMar 31, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 15, 2023
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

CACTVS 3.385COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[CH](Cc4c[nH]nn4)NC(=O)c5ccc(NC(=O)c6ccc7cc(O)ccc7c6)cc5)cn3)c(OCCN)c2O)C(O)=O
OpenEye OEToolkits 2.0.7COc1c(ccc(c1O)C(=O)O)NC(=O)c2ccc(c(c2O)OCCN)NC(=O)c3ccc(cn3)NC(=O)C(Cc4c[nH]nn4)NC(=O)c5ccc(cc5)NC(=O)c6ccc7cc(ccc7c6)O

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SMILES CANONICAL

CACTVS 3.385COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](Cc4c[nH]nn4)NC(=O)c5ccc(NC(=O)c6ccc7cc(O)ccc7c6)cc5)cn3)c(OCCN)c2O)C(O)=O
OpenEye OEToolkits 2.0.7COc1c(ccc(c1O)C(=O)O)NC(=O)c2ccc(c(c2O)OCCN)NC(=O)c3ccc(cn3)NC(=O)[C@H](Cc4c[nH]nn4)NC(=O)c5ccc(cc5)NC(=O)c6ccc7cc(ccc7c6)O

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InChI

InChI 1.06InChI=1S/C46H40N10O12/c1-67-39-33(15-12-32(38(39)59)46(65)66)52-43(62)31-11-14-34(40(37(31)58)68-17-16-47)53-44(63)35-13-9-28(21-48-35)51-45(64)36(20-29-22-49-56-55-29)54-41(60)23-4-7-27(8-5-23)50-42(61)26-3-2-25-19-30(57)10-6-24(25)18-26/h2-15,18-19,21-22,36,57-59H,16-17,20,47H2,1H3,(H,50,61)(H,51,64)(H,52,62)(H,53,63)(H,54,60)(H,65,66)(H,49,55,56)/t36-/m0/s1

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InChIKey

InChI 1.06CHHSPNIPEAAGBV-BHVANESWSA-N

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PDB entries

Showing all 1 items

PDB-7z9g:
E.coli gyrase holocomplex with 217 bp DNA and Albi-2

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