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- ChemComp-2U4: (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2U4
NameName: (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid

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Chemical information

Composition
Formula: C25H24N6O14S / Number of atoms: 70 / Formula weight: 664.555 / Formal charge: 0
Others

4oon

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2U4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OON
History
Create componentFeb 4, 2014
Initial releaseMay 7, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(O)C(N2C(=O)c1cc(O)c(O)cc1C2=O)CC(=N\OCC(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N)/C(=O)O
CACTVS 3.385CC(C)(ON=C(C(=O)N[CH](CON=C(C[CH](N1C(=O)c2cc(O)c(O)cc2C1=O)C(O)=O)C(O)=O)C=O)c3csc(N)n3)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(CON=C(CC(C(=O)O)N2C(=O)c3cc(c(cc3C2=O)O)O)C(=O)O)C=O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O\N=C(C(=O)N[C@@H](CO/N=C(C[C@H](N1C(=O)c2cc(O)c(O)cc2C1=O)C(O)=O)/C(O)=O)C=O)\c3csc(N)n3)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CO/N=C(\C[C@@H](C(=O)O)N2C(=O)c3cc(c(cc3C2=O)O)O)/C(=O)O)C=O

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InChI

InChI 1.03InChI=1S/C25H24N6O14S/c1-25(2,23(42)43)45-30-17(13-8-46-24(26)28-13)18(35)27-9(6-32)7-44-29-12(21(38)39)5-14(22(40)41)31-19(36)10-3-15(33)16(34)4-11(10)20(31)37/h3-4,6,8-9,14,33-34H,5,7H2,1-2H3,(H2,26,28)(H,27,35)(H,38,39)(H,40,41)(H,42,43)/b29-12+,30-17-/t9-,14+/m1/s1

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InChIKey

InChI 1.03VQOKWLNYKDCOTA-RCFVXGSMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid
OpenEye OEToolkits 1.7.6(2E,4S)-2-[(2S)-2-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-oxidanylidene-propoxy]imino-4-[5,6-bis(oxidanyl)-1,3-bis(oxidanylidene)isoindol-2-yl]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4oon:
Crystal structure of PBP1a in complex with compound 17 ((4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid)

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