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- ChemComp-9AZ: (2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 9AZ
NameName: (2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
Synonyms: 9 Amino camptothecin, open form

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Chemical information

Composition
Formula: C20H19N3O5 / Number of atoms: 47 / Formula weight: 381.382 / Formal charge: 0
Others

4l8u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9AZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L8U
History
Create componentJul 3, 2013
Initial releaseJul 24, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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(O)C(O)(C=4C=C3c2nc1cccc(N)c1cc2CN3C(=O)C=4CO)CC
CACTVS 3.385CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1
OpenEye OEToolkits 1.7.6CCC(C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1
OpenEye OEToolkits 1.7.6CC[C@](C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O

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InChI

InChI 1.03InChI=1S/C20H19N3O5/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27)/t20-/m0/s1

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InChIKey

InChI 1.03MHKQCKWRWFVLGF-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-[1-azanyl-8-(hydroxymethyl)-9-oxidanylidene-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxidanyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-4l8u:
X-ray study of human serum albumin complexed with 9 amino camptothecin

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