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- ChemComp-RS4: 7-ethyl-10-hydroxycamptothecin -

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Basic information

EntryDatabase: PDB chemical components / ID: RS4
NameName: 7-ethyl-10-hydroxycamptothecin
Synonyms: (4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

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Chemical information

Composition
Formula: C22H20N2O5 / Number of atoms: 49 / Formula weight: 392.405 / Formal charge: 0
Others

6vxj

Type: non-polymer / PDB classification: HETAIN / Three letter code: RS4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VXJ
History
Create componentFeb 24, 2020
Initial releaseMay 13, 2020
Modify synonymsMar 13, 2021
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

ACDLabs 12.01c32c(CC)c1c(ccc(c1)O)nc2C=4N(C3)C(C5=C(C=4)C(C(OC5)=O)(CC)O)=O
CACTVS 3.385CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C](O)(CC)C(=O)OC4
OpenEye OEToolkits 2.0.7CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)O

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SMILES CANONICAL

CACTVS 3.385CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4
OpenEye OEToolkits 2.0.7CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O

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InChI

InChI 1.03InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

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InChIKey

InChI 1.03FJHBVJOVLFPMQE-QFIPXVFZSA-N

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PDB entries

Showing all 1 items

PDB-6vxj:
Structure of ABCG2 bound to SN38

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