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UOH : Summary
Code ![](/pdbe/static/images/help.png)
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UOH
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C27 H26 Cl F N8 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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580.998 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1cc(F)cc(c1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3C2=O)c4nc(Nc5cnn(C)n5)ncc4Cl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C(=O)NC(CO)c1cc(cc(c1)F)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)Nc5cnn(n5)C)Cl |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(Nc5cnn(C)n5)ncc4Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H](C(=O)N[C@H](CO)c1cc(cc(c1)F)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)Nc5cnn(n5)C)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H26ClFN8O4/c1-14(25(39)32-22(13-38)17-6-18(29)9-19(7-17)41-3)37-12-16-5-4-15(8-20(16)26(37)40)24-21(28)10-30-27(34-24)33-23-11-31-36(2)35-23/h4-11,14,22,38H,12-13H2,1-3H3,(H,32,39)(H,30,33,34,35)/t14-,22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VXELOHCKXQHQRO-JLCFBVMHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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67 (41 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2021-03-03
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Last modified at ![](/pdbe/static/images/help.png)
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2021-10-01
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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