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- ChemComp-OWT: ~{N}-[(5~{S})-6-azanyl-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: OWT
NameName: ~{N}-[(5~{S})-6-azanyl-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide

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Chemical information

Composition
Formula: C45H55FN10O13 / Number of atoms: 124 / Formula weight: 962.976 / Formal charge: 0
Others

6y47

Type: non-polymer / PDB classification: HETAIN / Three letter code: OWT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y47
History
Create componentApr 6, 2020
Other modificationMay 28, 2020
Initial releaseJan 20, 2021
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 3.385CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[CH](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2
OpenEye OEToolkits 2.0.7CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)COCCOCCn4cc(nn4)CNC(=O)C(CCCCNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[C@H](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2
OpenEye OEToolkits 2.0.7CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)COCCOCCn4cc(nn4)CNC(=O)[C@H](CCCCNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O

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InChI

InChI 1.03InChI=1S/C45H55FN10O13/c1-28(57)48-24-31-26-56(45(66)69-31)30-11-12-36(34(46)22-30)53-14-16-54(17-15-53)39(60)27-68-21-20-67-19-18-55-25-29(51-52-55)23-49-44(65)35(50-43(64)33-7-5-10-38(59)41(33)62)8-2-3-13-47-42(63)32-6-4-9-37(58)40(32)61/h4-7,9-12,22,25,31,35,58-59,61-62H,2-3,8,13-21,23-24,26-27H2,1H3,(H,47,63)(H,48,57)(H,49,65)(H,50,64)/t31?,35-/m0/s1

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InChIKey

InChI 1.03MCQYNUWYVGRUPW-IKAUJVHPSA-N

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PDB entries

Showing all 1 items

PDB-6y47:
Crystal structure of the ferric enterobactin receptor (PfeA) in complex with BCV-L5

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