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

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Basic information

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

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Chemical information

Composition
Formula: C27H34N10O13S3 / Number of atoms: 87 / Formula weight: 802.813 / Formal charge: 0
Others

4wej

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3LB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WEJ
History
Create componentSep 12, 2014
Initial releaseApr 22, 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 12.01O=S(=O)(C)CCCN2C(=O)N(N=C2C=1N=CC(O)C(=O)C=1)S(=O)(=O)NC(=O)NC(C\C=C)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N
CACTVS 3.385CC(C)(ON=C(C(=O)N[CH](C=O)[CH](CC=C)NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=CC(=O)[CH](O)C=N2)c3csc(N)n3)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(CC=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=CC(=O)C(C=N3)O)CCCS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H](CC=C)NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=CC(=O)[C@H](O)C=N2)c3csc(N)n3)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)N[C@H](C=O)[C@@H](CC=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=CC(=O)C(C=N3)O)CCCS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C27H34N10O13S3/c1-5-7-14(16(12-38)30-22(41)20(17-13-51-24(28)31-17)34-50-27(2,3)23(42)43)32-25(44)35-53(48,49)37-26(45)36(8-6-9-52(4,46)47)21(33-37)15-10-18(39)19(40)11-29-15/h5,10-14,16,19,40H,1,6-9H2,2-4H3,(H2,28,31)(H,30,41)(H,42,43)(H2,32,35,44)/b34-20-/t14-,16-,19-/m1/s1

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InChIKey

InChI 1.03OUKPZOUCAJUMPQ-GDFFEWBWSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4wej:
Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted allyl monocarbam

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