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X6T : Summary
Code ![](/pdbe/static/images/help.png)
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X6T
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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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(1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
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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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C30 H46 F3 N5 O6
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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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629.711 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CC(C)(C)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH](O)C(=O)N4CC(C)(C)C4)C2(C)C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(CN(C1)C(=O)C(C(CC2CCCNC2=O)NC(=O)C3C4C(C4(C)C)CN3C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@@H](O)C(=O)N4CC(C)(C)C4)C2(C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(CN(C1)C(=O)[C@@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN3C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H46F3N5O6/c1-27(2,3)21(36-26(44)30(31,32)33)25(43)38-12-16-18(29(16,6)7)19(38)23(41)35-17(11-15-9-8-10-34-22(15)40)20(39)24(42)37-13-28(4,5)14-37/h15-21,39H,8-14H2,1-7H3,(H,34,40)(H,35,41)(H,36,44)/t15-,16-,17-,18-,19-,20+,21+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KOJLJTKYOSKMNV-YTNBPZCUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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90 (44 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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2022-11-02
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Last modified at ![](/pdbe/static/images/help.png)
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2023-10-06
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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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