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- ChemComp-6IX: (2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6IX
NameName: (2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide

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Chemical information

Composition
Formula: C38H53N3O3 / Number of atoms: 97 / Formula weight: 599.846 / Formal charge: 0
Others

7vfv

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6IX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VFV
History
Create componentSep 21, 2021
Initial releaseNov 3, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)C[CH](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)N[CH](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(Cc1ccc(cc1)OCc2ccccc2)C(=O)NC(C)(C)C)N(C)Cc3ccc(cc3)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OCc2ccccc2)C(=O)NC(C)(C)C)N(C)Cc3ccc(cc3)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42)/t33-,34-/m0/s1

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InChIKey

InChI 1.03GCDHMGROXQUFNR-HEVIKAOCSA-N

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PDB entries

Showing all 1 items

PDB-7vfv:
Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, bound to PD173212

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