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 | |
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Formal Charge | 0 |
Atom Count | 47 |
Chiral Atom Count | 1 |
Bond Count | 50 |
Aromatic Bond Count | 11 |
Chemical Component Summary | |
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Name | (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 |
Systematic Name (OpenEye OEToolkits) | (2S)-2-[1-azanyl-8-(hydroxymethyl)-9-oxidanylidene-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxidanyl-butanoic acid |
Formula | C20 H19 N3 O5 |
Molecular Weight | 381.382 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(O)(C=4C=C3c2nc1cccc(N)c1cc2CN3C(=O)C=4CO)CC |
SMILES | CACTVS | 3.385 | CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1 |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O |
Canonical SMILES | CACTVS | 3.385 | CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1 |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | CC[C@](C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | MHKQCKWRWFVLGF-FQEVSTJZSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 101653176 |