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- ChemComp-L6H: [2-[3-(cyclooct-4-en-1-yloxycarbonylamino)propylamino]-2-oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: L6H
NameName: [2-[3-(cyclooct-4-en-1-yloxycarbonylamino)propylamino]-2-oxidanylidene-ethyl] (~{E})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-2-enoate

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Chemical information

Composition
Formula: C28H38N4O7 / Number of atoms: 77 / Formula weight: 542.624 / Formal charge: 0
Others

6sc7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L6H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SC7
History
Create componentJul 23, 2019
Initial releaseNov 27, 2019
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 3.385O=C(COC(=O)C=CCNC(=O)C1=CC2=C(CCCC2)NC1=O)NCCCNC(=O)O[CH]3CCCC=CCC3
OpenEye OEToolkits 2.0.7C1CCC2=C(C1)C=C(C(=O)N2)C(=O)NCC=CC(=O)OCC(=O)NCCCNC(=O)OC3CCCC=CCC3

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SMILES CANONICAL

CACTVS 3.385O=C(COC(=O)\C=C\CNC(=O)C1=CC2=C(CCCC2)NC1=O)NCCCNC(=O)O[C@H]3CCC/C=C/CC3
OpenEye OEToolkits 2.0.7C1CCC2=C(C1)C=C(C(=O)N2)C(=O)NC/C=C/C(=O)OCC(=O)NCCCNC(=O)OC3CCCC=CCC3

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InChI

InChI 1.03InChI=1S/C28H38N4O7/c33-24(29-16-9-17-31-28(37)39-21-11-4-2-1-3-5-12-21)19-38-25(34)14-8-15-30-26(35)22-18-20-10-6-7-13-23(20)32-27(22)36/h1-2,8,14,18,21H,3-7,9-13,15-17,19H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36)/b2-1?,14-8+/t21-/m1/s1

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InChIKey

InChI 1.03XBCNCWLUITUPGM-PESUWNSQSA-N

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PDB entries

Showing all 1 items

PDB-6sc7:
dAb3/HOIP-RBR-Ligand3

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