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P0O : Summary
Code ![](/pdbe/static/images/help.png)
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P0O
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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)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-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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C29 H47 N5 O5
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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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545.714 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 |
CC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)C=CC(CC1CCNC1=O)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C29H47N5O5/c1-16(35)10-11-18(14-17-12-13-30-23(17)36)31-24(37)21-20-19(29(20,8)9)15-34(21)25(38)22(27(2,3)4)32-26(39)33-28(5,6)7/h10-11,17-22H,12-15H2,1-9H3,(H,30,36)(H,31,37)(H2,32,33,39)/b11-10+/t17-,18+,19-,20-,21-,22+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BKLMFWOPPAUWNX-NWKMKTNDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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86 (39 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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2023-02-28
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Last modified at ![](/pdbe/static/images/help.png)
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2023-10-13
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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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