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- ChemComp-HZL: [(2S)-3-[2-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyc... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: HZL
NameName: [(2S)-3-[2-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-oxidanyl-phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate

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Chemical information

Composition
Formula: C61H104NO8P / Number of atoms: 175 / Formula weight: 1010.454 / Formal charge: 0
Others

7e7o

Type: non-polymer / PDB classification: HETAIN / Three letter code: HZL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E7O
History
Create componentMar 3, 2021
Modify formulaMar 9, 2021
Modify nameMar 9, 2021
Initial releaseJun 30, 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 3.385CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC/N=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC

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InChI

InChI 1.03InChI=1S/C61H104NO8P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-59(63)67-52-57(70-60(64)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)53-69-71(65,66)68-51-50-62-49-47-55(4)41-38-40-54(3)45-46-58-56(5)42-39-48-61(58,6)7/h22-25,38,40-41,45-47,49,57H,8-21,26-37,39,42-44,48,50-53H2,1-7H3,(H,65,66)/b24-22-,25-23-,41-38+,46-45+,54-40+,55-47+,62-49+/t57-/m0/s1

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InChIKey

InChI 1.03DCJYQTYECYRVQM-JOQDOZEYSA-N

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PDB entries

Showing all 2 items

PDB-7e7o:
Cryo-EM structure of human ABCA4 in NRPE-bound state

PDB-7m1q:
Human ABCA4 structure in complex with N-ret-PE

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