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- ChemComp-NKD: (2~{S})-2-[[(2~{S})-1-[[(2~{S},3~{S})-3-[[(2~{S})-2-azanyl-3-(3-h... -

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Basic information

EntryDatabase: PDB chemical components / ID: NKD
NameName: (2~{S})-2-[[(2~{S})-1-[[(2~{S},3~{S})-3-[[(2~{S})-2-azanyl-3-(3-hydroxyphenyl)propanoyl]-methyl-amino]-1-[[(~{Z})-[(3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl) ...Name: (2~{S})-2-[[(2~{S})-1-[[(2~{S},3~{S})-3-[[(2~{S})-2-azanyl-3-(3-hydroxyphenyl)propanoyl]-methyl-amino]-1-[[(~{Z})-[(3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-ylidene]methyl]amino]-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

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Chemical information

Composition
Formula: C38H48N8O13S / Number of atoms: 108 / Formula weight: 856.899 / Formal charge: 0
Others

6oz6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NKD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OZ6
History
Create componentMay 16, 2019
Other modificationJun 5, 2019
Initial releaseJul 10, 2019
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 3.385CSCC[CH](NC(=O)N[CH](Cc1cccc(O)c1)C(O)=O)C(=O)N[CH]([CH](C)N(C)C(=O)[CH](N)Cc2cccc(O)c2)C(=O)NC=C3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC=C1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)NC(=O)C(CCSC)NC(=O)NC(Cc3cccc(c3)O)C(=O)O)N(C)C(=O)C(Cc4cccc(c4)O)N

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SMILES CANONICAL

CACTVS 3.385CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(O)=O)C(=O)N[C@@H]([C@H](C)N(C)C(=O)[C@@H](N)Cc2cccc(O)c2)C(=O)N\C=C\3O[C@H]([C@H](O)[C@@H]\3O)N4C=CC(=O)NC4=O
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](C(=O)N/C=C\1/[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)NC(=O)[C@H](CCSC)NC(=O)N[C@@H](Cc3cccc(c3)O)C(=O)O)N(C)C(=O)[C@H](Cc4cccc(c4)O)N

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InChI

InChI 1.03InChI=1S/C38H48N8O13S/c1-19(45(2)34(54)24(39)16-20-6-4-8-22(47)14-20)29(33(53)40-18-27-30(50)31(51)35(59-27)46-12-10-28(49)43-38(46)58)44-32(52)25(11-13-60-3)41-37(57)42-26(36(55)56)17-21-7-5-9-23(48)15-21/h4-10,12,14-15,18-19,24-26,29-31,35,47-48,50-51H,11,13,16-17,39H2,1-3H3,(H,40,53)(H,44,52)(H,55,56)(H2,41,42,57)(H,43,49,58)/b27-18-/t19-,24-,25-,26-,29-,30+,31+,35+/m0/s1

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InChIKey

InChI 1.03FPCKAOGINMZAIN-MNATZBQSSA-N

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PDB entries

Showing all 1 items

PDB-6oz6:
Crystal structure of MraY bound to 3'-hydroxymureidomycin A

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