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- ChemComp-FWE: 4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FWE
NameName: 4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl- ...Name: 4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid

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Chemical information

Composition
Formula: C44H38N6O12 / Number of atoms: 100 / Formula weight: 842.806 / Formal charge: 0
Others

6h96

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FWE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H96
History
Create componentAug 3, 2018
Initial releaseNov 21, 2018
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

CACTVS 3.385COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc6ccc(O)cc6)cc5)C4=O)N)c(OC)c2O)C(O)=O
OpenEye OEToolkits 2.0.6CC(=Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC3C=C(N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC)O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=C[C@H](NC(=O)c5ccc(NC(=O)C(/C)=C/c6ccc(O)cc6)cc5)C4=O)N)c(OC)c2O)C(O)=O
OpenEye OEToolkits 2.0.6C/C(=C\c1ccc(cc1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@H]3C=C(N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC)O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O)N

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InChI

InChI 1.03InChI=1S/C44H38N6O12/c1-22(20-23-4-14-28(51)15-5-23)39(54)46-26-10-6-24(7-11-26)41(56)49-33-21-34(45)50(43(33)58)27-12-8-25(9-13-27)40(55)47-31-18-16-29(35(52)37(31)61-2)42(57)48-32-19-17-30(44(59)60)36(53)38(32)62-3/h4-21,33,51-53H,45H2,1-3H3,(H,46,54)(H,47,55)(H,48,57)(H,49,56)(H,59,60)/b22-20+/t33-/m0/s1

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InChIKey

InChI 1.03VHKFIJVTNPVMBS-QCKJEFJWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-6h96:
AlbA-albicidin complex, albicidin resistance protein

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