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- ChemComp-NKM: (2~{S},3~{S},4~{S})-2-[(1~{R})-2-azanyl-1-[(2~{S},3~{S},4~{R},5~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: NKM
NameName: (2~{S},3~{S},4~{S})-2-[(1~{R})-2-azanyl-1-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-methoxy-4-oxidanyl-oxolan-2-yl]-2-oxidanylidene-ethoxy]-3,4-bis(oxidanyl)-~{N}- ...Name: (2~{S},3~{S},4~{S})-2-[(1~{R})-2-azanyl-1-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-methoxy-4-oxidanyl-oxolan-2-yl]-2-oxidanylidene-ethoxy]-3,4-bis(oxidanyl)-~{N}-[(3~{S})-2-oxidanylideneazepan-3-yl]-3,4-dihydro-2~{H}-pyran-6-carboxamide

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Chemical information

Composition
Formula: C23H31N5O12 / Number of atoms: 71 / Formula weight: 569.519 / Formal charge: 0
Others

6oyz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NKM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OYZ
History
Create componentMay 16, 2019
Other modificationJun 4, 2019
Initial releaseJul 10, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01C1(OC(=CC(O)C1O)C(=O)NC2CCCCNC2=O)OC(C4C(C(C(N3C=CC(=O)NC3=O)O4)O)OC)C(=O)N
CACTVS 3.385CO[CH]1[CH](O)[CH](O[CH]1[CH](O[CH]2OC(=C[CH](O)[CH]2O)C(=O)N[CH]3CCCCNC3=O)C(N)=O)N4C=CC(=O)NC4=O
OpenEye OEToolkits 2.0.7COC1C(C(OC1C(C(=O)N)OC2C(C(C=C(O2)C(=O)NC3CCCCNC3=O)O)O)N4C=CC(=O)NC4=O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1[C@@H](O)[C@@H](O[C@@H]1[C@@H](O[C@H]2OC(=C[C@H](O)[C@@H]2O)C(=O)N[C@H]3CCCCNC3=O)C(N)=O)N4C=CC(=O)NC4=O
OpenEye OEToolkits 2.0.7CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)N[C@H]3CCCCNC3=O)O)O)N4C=CC(=O)NC4=O)O

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InChI

InChI 1.03InChI=1S/C23H31N5O12/c1-37-15-14(32)21(28-7-5-12(30)27-23(28)36)39-16(15)17(18(24)33)40-22-13(31)10(29)8-11(38-22)20(35)26-9-4-2-3-6-25-19(9)34/h5,7-10,13-17,21-22,29,31-32H,2-4,6H2,1H3,(H2,24,33)(H,25,34)(H,26,35)(H,27,30,36)/t9-,10-,13-,14+,15-,16-,17+,21+,22+/m0/s1

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InChIKey

InChI 1.03BISOEENGZHMDEO-RLXIHFJVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S,4S)-2-{(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl]-2-oxoethoxy}-3,4-dihydroxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide (non-preferred name)
OpenEye OEToolkits 2.0.7(2~{S},3~{S},4~{S})-2-[(1~{R})-2-azanyl-1-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-methoxy-4-oxidanyl-oxolan-2-yl]-2-oxidanylidene-ethoxy]-3,4-bis(oxidanyl)-~{N}-[(3~{S})-2-oxidanylideneazepan-3-yl]-3,4-dihydro-2~{H}-pyran-6-carboxamide

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PDB entries

Showing all 1 items

PDB-6oyz:
Crystal structure of MraY bound to capuramycin

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