Structure of PDB 1rrj Chain A Binding Site BS03 |
| >1rrj Chain A (length=565) Species: 9606 (Homo sapiens)
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QKWKWWEEERYPEGIKWKFLEHKGPVFAPPYEPLPENVKFYYDGKVMKLS
PKAEEVATFFAKMLDHEYTTKEIFRKNFFKDWRKEMTNEEKNIITNLSKC
DFTQMSQYFKAQTEARKQMSKEEKLKIKEENEKLLKEYGFCIMDNHKERI
ANFKIEPPGLFRGRGNHPKMGMLKRRIMPEDIIINCSKDAKVPSPPPGHK
WKEVRHDNKVTWLVSWTENIQGSIKYIMLNPSSRIKGEKDWQKYETARRL
KKCVDKIRNQYREDWKSKEMKVRQRAVALYFIDKLALRAGNEKEEGETAD
TVGCCSLRVEHINLHPELDGQEYVVEFDFLGKDSIRYYNKVPVEKRVFKN
LQLFMENKQPEDDLFDRLNTGILNKHLQDLMEGLTAKVFRTYNASITLQQ
QLKELTAPDENIPAKILSYNRANRAVAILCNHQRAPPKTFEKSMMNLQTK
IDAKKEQLADARRDLKSAKADAKVMKDAKTKKVVESKKKAVQRLEEQLMK
LEVQATDREENKQIALGTSKLSYLDPRITVAWCKKWGVPIEKIYNKTQRE
KFAWAIDMADEDYEF |
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| Ligand ID | TTG |
| InChI | InChI=1S/C23H25N3O6/c1-4-23(32,22(30)31)16-8-18-20-12(9-26(18)21(29)15(16)11-27)7-13-14(10-25(2)3)19(28)6-5-17(13)24-20/h5-8,27-28,32H,4,9-11H2,1-3H3,(H,30,31)/t23-/m0/s1 |
| InChIKey | DPQJTQJZJNYUEC-QHCPKHFHSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CCC(C1=C(C(=O)N2Cc3cc4c(ccc(c4CN(C)C)O)nc3C2=C1)CO)(C(=O)O)O | | CACTVS 3.341 | CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc3C2=C1 | | ACDLabs 10.04 | O=C(O)C(O)(C=4C=C3c2nc1ccc(O)c(c1cc2CN3C(=O)C=4CO)CN(C)C)CC | | CACTVS 3.341 | CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc3C2=C1 | | OpenEye OEToolkits 1.5.0 | CC[C@](C1=C(C(=O)N2Cc3cc4c(ccc(c4CN(C)C)O)nc3C2=C1)CO)(C(=O)O)O |
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| Formula | C23 H25 N3 O6 |
| Name | 2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-OXO-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2-HYDROXY-BUTYRIC ACID;
HYDROLYZED PRODUCT OF TOPOTECAN |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000022067027
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| PDB chain | 1rrj Chain B Residue 991
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| Enzyme Commision number |
5.6.2.1: DNA topoisomerase. |
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