9AZ

(2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid

Created: 2013-07-03
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count1
Bond Count50
Aromatic Bond Count11
2D diagram of 9AZ

Chemical Component Summary

Name(2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
Synonyms9 Amino camptothecin, open form
Systematic Name (OpenEye OEToolkits)(2S)-2-[1-azanyl-8-(hydroxymethyl)-9-oxidanylidene-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxidanyl-butanoic acid
FormulaC20 H19 N3 O5
Molecular Weight381.382
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(O)(C=4C=C3c2nc1cccc(N)c1cc2CN3C(=O)C=4CO)CC
SMILESCACTVS3.385CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1
SMILESOpenEye OEToolkits1.7.6CCC(C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O
Canonical SMILESCACTVS3.385 CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@](C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 MHKQCKWRWFVLGF-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 101653176