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- ChemComp-LTX: (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LTX
NameName: (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(
Synonyms: Leukotriene C4

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Chemical information

Composition
Formula: C30H47N3O9S / Number of atoms: 90 / Formula weight: 625.774 / Formal charge: 0
Others

5h9n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LTX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5H9N
History
Create componentJan 4, 2016
Initial releaseMay 11, 2016
Other modificationMay 18, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / KEGG_Ligand / LipidMaps / Metabolights / Nikkaji / PubChem / SureChEMBL / ZINC / 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 3.385CCCCCC=CCC=CC=CC=C[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)[CH](O)CCCC(O)=O
OpenEye OEToolkits 2.0.4CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
OpenEye OEToolkits 2.0.4CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1

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InChIKey

InChI 1.03GWNVDXQDILPJIG-NXOLIXFESA-N

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PDB entries

Showing all 7 items

5b6f

5h9n

5kvl

5uja

9c12

9lgb

9uam

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