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- ChemComp-JIZ: (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: JIZ
NameName: (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-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: C18H18N6O3S4 / Number of atoms: 49 / Formula weight: 494.634 / Formal charge: 0
Others

7zk5

Type: non-polymer / PDB classification: HETAIN / Three letter code: JIZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZK5
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](C)NC(=O)c3csc(n3)[CH](CS)NC(=O)c4csc1n4
OpenEye OEToolkits 2.0.7CC1c2nc(cs2)C(=O)NC(c3nc(cs3)C(=O)NC(c4nc(cs4)C(=O)N1)CS)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)c3csc(n3)[C@H](CS)NC(=O)c4csc1n4
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)CS)C

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InChI

InChI 1.06InChI=1S/C18H18N6O3S4/c1-7-16-22-10(4-29-16)13(25)19-8(2)17-23-12(5-30-17)15(27)21-9(3-28)18-24-11(6-31-18)14(26)20-7/h4-9,28H,3H2,1-2H3,(H,19,25)(H,20,26)(H,21,27)/t7-,8-,9-/m0/s1

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InChIKey

InChI 1.06ZWMLZIGVMMBHAX-CIUDSAMLSA-N

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PDB entries

Showing all 7 items

7zk5

7zk6

7zk8

7zk9

7zka

7zkb

8pee

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