Structure of PDB 5we9 Chain A Binding Site BS03 |
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| Ligand ID | GY7 |
| InChI | InChI=1S/C24H22F2N4O4/c25-15-8-4-9-16(26)18(15)24(34)30-13-5-10-17(30)21-28-19(20(31)23(33)29-21)22(32)27-12-11-14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,32)(H,28,29,33)/t17-/m0/s1 |
| InChIKey | XCPZFRIVOHADCX-KRWDZBQOSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4 | | OpenEye OEToolkits 2.0.6 | c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cccc4F)F)O | | ACDLabs 12.01 | c4(F)c(C(N3CCCC3C1=NC(=C(O)C(N1)=O)C(=O)NCCc2ccccc2)=O)c(ccc4)F | | OpenEye OEToolkits 2.0.6 | c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cccc4F)F)O | | CACTVS 3.385 | OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4 |
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| Formula | C24 H22 F2 N4 O4 |
| Name | 2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide;
SRI-29731 |
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| PDB chain | 5we9 Chain A Residue 303
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