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

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Basic information

EntryDatabase: PDB chemical components / ID: 3LC
NameName: (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-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]- ...Name: (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-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]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid

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Chemical information

Composition
Formula: C26H32N10O13S3 / Number of atoms: 84 / Formula weight: 788.786 / Formal charge: 0
Others

4wek

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3LC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WEK
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(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](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)C=C)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(C=C)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 3.385CC(C)(O\N=C(/C(=O)N[C@H](C=O)[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=C)c3csc(N)n3)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@H](C=C)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/C26H32N10O13S3/c1-5-13(15(11-37)29-21(40)19(16-12-50-23(27)30-16)33-49-26(2,3)22(41)42)31-24(43)34-52(47,48)36-25(44)35(7-6-8-51(4,45)46)20(32-36)14-9-17(38)18(39)10-28-14/h5,10-13,15,39H,1,6-9H2,2-4H3,(H2,27,30)(H,29,40)(H,41,42)(H2,31,34,43)/b33-19-/t13-,15+/m0/s1

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InChIKey

InChI 1.03AHKKXUZADGDRIH-JNUWSLPISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-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]-10,10-dimethyl-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-pent-4-en-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid

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PDB entries

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PDB-4wek:
Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted vinyl monocarbam

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