Structure of PDB 7m90 Chain A Binding Site BS01 |
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| Ligand ID | YTS |
| InChI | InChI=1S/C26H23ClN6O5/c27-18-8-16(9-20(11-18)38-7-6-32-5-4-29-23(34)15-32)21-10-17(22-13-30-26(37)31-24(22)35)14-33(25(21)36)19-2-1-3-28-12-19/h1-3,8-14H,4-7,15H2,(H,29,34)(H2,30,31,35,37) |
| InChIKey | ROLIIXCVQCAWPI-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Clc1cc(OCCN2CCNC(=O)C2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O | | ACDLabs 12.01 | O=C1NC=C(C(=O)N1)C=1C=C(C(=O)N(C=1)c1cccnc1)c1cc(OCCN2CC(=O)NCC2)cc(Cl)c1 | | OpenEye OEToolkits 2.0.7 | c1cc(cnc1)N2C=C(C=C(C2=O)c3cc(cc(c3)Cl)OCCN4CCNC(=O)C4)C5=CNC(=O)NC5=O |
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| Formula | C26 H23 Cl N6 O5 |
| Name | 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione |
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| PDB chain | 7m90 Chain A Residue 401
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