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- ChemComp-CP0: (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PY... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CP0
NameName: (4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-B]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate
Synonyms: IRINOTECAN; CPT-11
Commentmedication, anticancer*YM

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Chemical information

Composition
Formula: C33H38N4O6 / Number of atoms: 81 / Formula weight: 586.678 / Formal charge: 0
Others

1u65

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: CP0 / Model coordinates PDB-ID: 1U65
History
Create componentAug 2, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / 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 10.04O=C7OCC=6C(=O)N2C(c1nc5c(c(c1C2)CC)cc(OC(=O)N4CCC(N3CCCCC3)CC4)cc5)=CC=6C7(O)CC
CACTVS 3.341CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C](O)(CC)C(=O)OC4
OpenEye OEToolkits 1.5.0CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7

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SMILES CANONICAL

CACTVS 3.341CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4
OpenEye OEToolkits 1.5.0CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7

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InChI

InChI 1.03InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1

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InChIKey

InChI 1.03UWKQSNNFCGGAFS-XIFFEERXSA-N

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PDB entries

Showing all 1 items

PDB-1u65:
Ache W. CPT-11

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