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- ChemComp-Y21: (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y21
NameName: (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid

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Chemical information

Composition
Formula: C20H22FN3O4 / Number of atoms: 50 / Formula weight: 387.405 / Formal charge: 0
Others

7lhz

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y21 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LHZ
History
Create componentJan 27, 2021
Initial releaseMay 12, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F
CACTVS 3.385C[CH]1COc2c(N3CC[CH](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25
OpenEye OEToolkits 2.0.7CC1COc2c3c(cc(c2N4CCC(C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1COc2c(N3CC[C@H](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25
OpenEye OEToolkits 2.0.7C[C@H]1COc2c3c(cc(c2N4CC[C@H](C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1

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InChIKey

InChI 1.03KUJKUYSIFHKKCZ-CMPLNLGQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
OpenEye OEToolkits 2.0.7(2~{S})-6-[(3~{R})-3-(1-azanylcyclopropyl)pyrrolidin-1-yl]-7-fluoranyl-2-methyl-12-oxidanylidene-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7lhz:
K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid (compound 25)

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