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- ChemComp-JJI: (4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dime... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: JJI
NameName: (4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

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Chemical information

Composition
Formula: C24H20N8O7S5 / Number of atoms: 64 / Formula weight: 692.79 / Formal charge: 0
Others

7zk6

JIZ

Type: peptide-like / PDB classification: HETAIN / Three letter code: JJI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZK6 / Parent comp.: JIZ
History
Create componentApr 28, 2022
Modify descriptorAug 22, 2022
Initial releaseApr 26, 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 3.385C[CH]1NC(=O)c2csc(n2)[CH](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)NC(=O)c4csc(n4)[CH](C)NC(=O)c5csc1n5
OpenEye OEToolkits 2.0.7CC1c2nc(cs2)C(=O)NC(c3nc(cs3)C(=O)NC(c4nc(cs4)C(=O)N1)CSSc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1NC(=O)c2csc(n2)[C@H](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)NC(=O)c4csc(n4)[C@H](C)NC(=O)c5csc1n5
OpenEye OEToolkits 2.0.7C[C@H]1c2nc(cs2)C(=O)N[C@H](c3nc(cs3)C(=O)N[C@H](c4nc(cs4)C(=O)N1)CSSc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C

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InChI

InChI 1.06InChI=1S/C24H20N8O7S5/c1-10-22-28-13(6-40-22)19(33)25-11(2)23-29-15(7-41-23)21(35)27-16(24-30-14(8-42-24)20(34)26-10)9-43-44-18-4-3-12(31(36)37)5-17(18)32(38)39/h3-8,10-11,16H,9H2,1-2H3,(H,25,33)(H,26,34)(H,27,35)/t10-,11-,16-/m0/s1

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InChIKey

InChI 1.06MMEXOHZELNPTHF-MMPTUQATSA-N

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PDB entries

Showing all 3 items

PDB-7zk6:
ABCB1 L335C mutant (mABCB1) in the outward facing state bound to 2 molecules of AAC

PDB-7zkb:
ABCB1 V978C mutant (mABCB1) in the inward facing state

PDB-8pee:
ABCB1 L335C mutant (mABCB1) in the inward facing state bound to AAC

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