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3LE : Summary
Code
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3LE
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One-letter code
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X
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Molecule name
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(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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Systematic names
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Formula
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C25 H32 N10 O13 S3
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Formal charge
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0
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Molecular weight
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776.776 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=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 |
SMILES
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CACTVS |
3.385 |
C[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 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC(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 |
Canonical SMILES
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CACTVS |
3.385 |
C[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 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
C[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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IUPAC InChI | InChI=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 |
IUPAC InChI key | KOZNTWBICKFGGR-BECCELLYSA-N |
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wwPDB Information |
Atom count
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83 (51 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2014-09-12
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Last modified at
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2015-04-17
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Status
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Released
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Obsoleted
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Not Assigned
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