Structure of PDB 8gcc Chain B Binding Site BS03 |
| >8gcc Chain B (length=707) Species: 353153 (Trypanosoma cruzi strain CL Brener)
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LGIPKLDDANEAGGKYSHRCTLILTEGDSAKALCTAGLAVKDRDYFGVFP
LRGKPLNVRDATLKKVMACAEFQAVSKIMGLDIRQKYSGVERLRYGHLMI
MSDQDHDGSHIKGLIINMIHHYWPDLIKTPGFLQQFITPIVKARISFFSM
PDYFEWKNAIGDGIRNYEIRYYKGLGTSGAKEGREYFENIDRHRLDFVHE
DATDDARIVMAFAKDKVEERKHWITQFKANTNVNESMNYNVRTVRYSEFV
DKELILFSVADCERSIPSVIDGLKPGQRKIIFSSFKRRLTRSIKVVQLAG
YVSEHAAYHHGEQSLVQTIVGLAQNFVGSNNVPLLQQDGQFGTRLQGGKD
HAAGRYIFTRLTNIARYIYHPSDDFVVDYKDDDGLSVEPFYYVPVIPMVL
VNGTSGIGTGFATNIPNYSPLEVIDNLMRLLRGEEVQPMKPWYFGFAGTI
EEKEKGKFVSTGCANVRPDGVVQITELPIGTWTQGYKKFLEELREKEVVV
QYREHNTDVTVDFEVFLHPEVLHHWVAQGCVEERLQLREYIHATNIIAFD
REGQITKYRDAEAVLKEFYLVRLEYYAKRRDFLIGDLRSVASKLENMVRF
VTEVVDGRLIVTRRRKKELLEELRQRGYAPFPEMRRAARDYDYLLGMRLW
NLTAEMIARLQSQLQKARDELAALEKRTPKDLWAEDLNQLRPRIENLFEE
RAKEIAS |
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| Ligand ID | YWX |
| InChI | InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6- |
| InChIKey | CZMOUVMERVDBNS-OUBWWKSTSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | [H]/N=C\c1ncn(n1)CC(=O)n2cc3cc(cnc3c2)c4ccccc4C(F)(F)F | | OpenEye OEToolkits 2.0.7 | c1ccc(c(c1)c2cc3cn(cc3nc2)C(=O)Cn4cnc(n4)C=N)C(F)(F)F | | CACTVS 3.385 | FC(F)(F)c1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4 | | ACDLabs 12.01 | O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F |
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| Formula | C19 H13 F3 N6 O |
| Name | 2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one;
inhibitor CT1, bound form |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8gcc Chain C Residue 101
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| Enzyme Commision number |
5.6.2.2: DNA topoisomerase (ATP-hydrolyzing). |
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