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- ChemComp-SPP: (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PY... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SPP
NameName: (1-(5-methansulphonamido-1H-indol-2-yl-carbonyl)4-[methylamino)pyridinyl]piperazine
Synonyms: Delavirdine
Commentantiretroviral, inhibitor*YM

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Chemical information

Composition
Formula: C22H28N6O3S / Number of atoms: 60 / Formula weight: 456.561 / Formal charge: 0
Others

1klm

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: SPP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1KLM
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJul 12, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01O=C(c2cc1cc(NS(=O)(=O)C)ccc1n2)N4CCN(c3ncccc3NC(C)C)CC4
CACTVS 3.370CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3
OpenEye OEToolkits 1.7.6CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3
OpenEye OEToolkits 1.7.6CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3

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InChIKey

InChI 1.03WHBIGIKBNXZKFE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide
OpenEye OEToolkits 1.7.6N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-1klm:
HIV-1 REVERSE TRANSCRIPTASE COMPLEXED WITH BHAP U-90152

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