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- ChemComp-5DA: 1-[(4S)-4-(4-{4-[4-(5,5'-dimethyl-2,4'-bi-1,3-oxazol-2'-yl)-1,3-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5DA
NameName: 1-[(4S)-4-(4-{4-[4-(5,5'-dimethyl-2,4'-bi-1,3-oxazol-2'-yl)-1,3-thiazol-2-yl]-5-methyl-1,3-oxazol-2-yl}-1,3-thiazol-2-yl)-4-(methylamino)butyl]guanidine

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Chemical information

Composition
Formula: C24H27N9O3S2 / Number of atoms: 65 / Formula weight: 553.66 / Formal charge: 0
Others

5dm4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5DA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DM4
History
Create componentSep 8, 2015
Initial releaseSep 23, 2015
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

ACDLabs 12.01N=C(/N)NCCCC(c1scc(n1)c2nc(c(o2)C)c3scc(n3)c4nc(c(o4)C)c5oc(cn5)C)NC
CACTVS 3.385CN[CH](CCCNC(N)=N)c1scc(n1)c2oc(C)c(n2)c3scc(n3)c4oc(C)c(n4)c5oc(C)cn5
OpenEye OEToolkits 1.9.2Cc1cnc(o1)c2c(oc(n2)c3csc(n3)c4c(oc(n4)c5csc(n5)C(CCCNC(=N)N)NC)C)C

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SMILES CANONICAL

CACTVS 3.385CN[C@@H](CCCNC(N)=N)c1scc(n1)c2oc(C)c(n2)c3scc(n3)c4oc(C)c(n4)c5oc(C)cn5
OpenEye OEToolkits 1.9.2[H]/N=C(/N)\NCCC[C@@H](c1nc(cs1)c2nc(c(o2)C)c3nc(cs3)c4nc(c(o4)C)c5ncc(o5)C)NC

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InChI

InChI 1.03InChI=1S/C24H27N9O3S2/c1-11-8-29-21(34-11)17-12(2)35-19(32-17)16-10-38-23(31-16)18-13(3)36-20(33-18)15-9-37-22(30-15)14(27-4)6-5-7-28-24(25)26/h8-10,14,27H,5-7H2,1-4H3,(H4,25,26,28)/t14-/m0/s1

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InChIKey

InChI 1.03DLNDIMFVXZQSPM-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(4S)-4-(4-{4-[4-(5,5'-dimethyl-2,4'-bi-1,3-oxazol-2'-yl)-1,3-thiazol-2-yl]-5-methyl-1,3-oxazol-2-yl}-1,3-thiazol-2-yl)-4-(methylamino)butyl]guanidine
OpenEye OEToolkits 1.9.21-[(4S)-4-(methylamino)-4-[4-[5-methyl-4-[4-[5-methyl-4-(5-methyl-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]butyl]guanidine

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PDB entries

Showing all 1 items

PDB-5dm4:
Crystal structure of the plantazolicin methyltransferase BpumL in complex with pentazolic desmethylPZN analog and SAH

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