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- ChemComp-3LE: (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3LE
NameName: (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10- ...Name: (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid

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Chemical information

Composition
Formula: C25H32N10O13S3 / Number of atoms: 83 / Formula weight: 776.776 / Formal charge: 0
Others

4wel

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3LE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WEL
History
Create componentSep 12, 2014
Initial releaseApr 22, 2015
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=S(=O)(C)CCCN2C(=O)N(N=C2C1=NC=C(O)C(=O)C1)S(=O)(=O)NC(=O)NC(C)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N
CACTVS 3.385C[CH](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)[CH](NC(=O)C(=NOC(C)(C)C(O)=O)c3csc(N)n3)C=O
OpenEye OEToolkits 1.9.2CC(C(C=O)NC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3)O)CCCS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)[C@H](NC(=O)C(=N\OC(C)(C)C(O)=O)/c3csc(N)n3)C=O
OpenEye OEToolkits 1.9.2C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc(n1)N)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3)O)CCCS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C25H32N10O13S3/c1-12(14(10-36)29-20(39)18(15-11-49-22(26)30-15)32-48-25(2,3)21(40)41)28-23(42)33-51(46,47)35-24(43)34(6-5-7-50(4,44)45)19(31-35)13-8-16(37)17(38)9-27-13/h9-12,14,38H,5-8H2,1-4H3,(H2,26,30)(H,29,39)(H,40,41)(H2,28,33,42)/b32-18-/t12-,14+/m0/s1

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InChIKey

InChI 1.03KOZNTWBICKFGGR-BECCELLYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
OpenEye OEToolkits 1.9.22-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-3-[[4-(3-methylsulfonylpropyl)-5-oxidanylidene-3-(5-oxidanyl-4-oxidanylidene-3H-pyridin-2-yl)-1,2,4-triazol-1-yl]sulfonylcarbamoylamino]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-4wel:
Crystal structure of Pseudomonas aeruginosa PBP3 with SMC-3176

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