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- ChemComp-VOT: (2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoy... -

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Basic information

EntryDatabase: PDB chemical components / ID: VOT
NameName: (2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide

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Chemical information

Composition
Formula: C31H44N6O6 / Number of atoms: 87 / Formula weight: 596.718 / Formal charge: 0
Others

8ohz

Type: non-polymer / PDB classification: HETAIN / Three letter code: VOT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OHZ
History
Create componentMar 22, 2023
Initial releaseDec 27, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCc1ccc(NNc2ccc(CC(=O)N[CH]([CH](C)O)C(=O)N[CH]3C[CH](O)CCNC(=O)CC[CH](C)NC3=O)cc2)cc1
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)NNc2ccc(cc2)CC(=O)NC(C(C)O)C(=O)NC3CC(CCNC(=O)CCC(NC3=O)C)O

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SMILES CANONICAL

CACTVS 3.385CCc1ccc(NNc2ccc(CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3C[C@@H](O)CCNC(=O)CC[C@H](C)NC3=O)cc2)cc1
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)NNc2ccc(cc2)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3C[C@H](CCNC(=O)CC[C@@H](NC3=O)C)O

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InChI

InChI 1.06InChI=1S/C31H44N6O6/c1-4-21-6-10-23(11-7-21)36-37-24-12-8-22(9-13-24)17-28(41)35-29(20(3)38)31(43)34-26-18-25(39)15-16-32-27(40)14-5-19(2)33-30(26)42/h6-13,19-20,25-26,29,36-39H,4-5,14-18H2,1-3H3,(H,32,40)(H,33,42)(H,34,43)(H,35,41)/t19-,20+,25-,26-,29-/m0/s1

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InChIKey

InChI 1.06RFGUMPPDEDFOAF-HXNWBPOKSA-N

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PDB entries

Showing all 1 items

PDB-8ohz:
Yeast 20S proteasome in complex with a photoswitchable cepafungin derivative (transCep1)

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