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- ChemComp-8V2: methyl -

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Basic information

EntryDatabase: PDB chemical components / ID: 8V2
NameName: methyl / Synonyms: Ac-[2-Cl-F]-[ProM-2]-[ProM-12]-OMe

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Chemical information

Composition
Formula: C36H42ClN5O7 / Number of atoms: 91 / Formula weight: 692.201 / Formal charge: 0
Others

5ndu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8V2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NDU
History
Create componentMar 10, 2017
Initial releaseMar 21, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385COC(=O)[CH]1CC[CH]2C=C[CH]3CCN([CH]3C(=O)N12)C(=O)[CH]4CC[CH]5C=C[C]6(CCCN6C(=O)[CH](Cc7ccccc7Cl)NC(C)=O)C(=O)N45
OpenEye OEToolkits 2.0.6CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4C3=O)C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)OC)C=C6

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@H]1CC[C@@H]2C=C[C@H]3CCN([C@@H]3C(=O)N12)C(=O)[C@@H]4CC[C@H]5C=C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(C)=O)C(=O)N45
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@@H]7C(=O)OC)C=C6

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InChI

InChI 1.03InChI=1S/C36H42ClN5O7/c1-21(43)38-27(20-23-6-3-4-7-26(23)37)31(44)40-18-5-16-36(40)17-14-25-10-12-28(42(25)35(36)48)32(45)39-19-15-22-8-9-24-11-13-29(34(47)49-2)41(24)33(46)30(22)39/h3-4,6-9,14,17,22,24-25,27-30H,5,10-13,15-16,18-20H2,1-2H3,(H,38,43)/t22-,24-,25-,27-,28-,29+,30-,36+/m0/s1

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InChIKey

InChI 1.03GZPHGKMETPUDJS-UIJLVBHGSA-N

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PDB entries

Showing all 1 items

PDB-5ndu:
ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-12]-OMe

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