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- ChemComp-FD0: 2-[2-[2-[2-[[5-oxidanylidene-5-[2-[4-[phenyl(propanoyl)amino]pipe... -

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Basic information

EntryDatabase: PDB chemical components / ID: FD0
NameName: 2-[2-[2-[2-[[5-oxidanylidene-5-[2-[4-[phenyl(propanoyl)amino]piperidin-1-yl]ethylamino]pentanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]ethanoic acid

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Chemical information

Composition
Formula: C29H43N7O8 / Number of atoms: 87 / Formula weight: 617.694 / Formal charge: 0
Others

7qt0

Type: non-polymer / PDB classification: HETAIN / Three letter code: FD0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QT0
History
Create componentJan 20, 2022
Modify descriptorAug 22, 2022
Initial releaseMay 24, 2023
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 3.385CCC(=O)N(C1CCN(CCNC(=O)CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O)CC1)c2ccccc2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccccc1)C2CCN(CC2)CCNC(=O)CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N(C1CCN(CCNC(=O)CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O)CC1)c2ccccc2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccccc1)C2CCN(CC2)CCNC(=O)CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O

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InChI

InChI 1.06InChI=1S/C29H43N7O8/c1-2-28(42)36(21-7-4-3-5-8-21)22-11-14-35(15-12-22)16-13-30-23(37)9-6-10-24(38)31-17-25(39)32-18-26(40)33-19-27(41)34-20-29(43)44/h3-5,7-8,22H,2,6,9-20H2,1H3,(H,30,37)(H,31,38)(H,32,39)(H,33,40)(H,34,41)(H,43,44)

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InChIKey

InChI 1.06WBAFWCQXKNZRIF-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7qt0:
Antibody FenAb136 - fentanyl complex

PDB-7qt4:
Antibody FenAb709 - fentanyl complex

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