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UOJ : Summary
Code ![](/pdbe/static/images/help.png)
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UOJ
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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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(2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
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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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C31 H39 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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561.672 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 |
C5(C1C(NC(C(N4CCCC(C(NC(c3ccc2c(cc(C=CC(C(=O)O1)(C)C)cc2)n3)C)=O)N4)=O)C)=O)CCC5 |
SMILES
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CACTVS |
3.385 |
C[CH]1NC(=O)[CH](OC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)[CH](C)NC(=O)[CH]4CCC[N](N4)C1=O)C5CCC5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1c2ccc3ccc(cc3n2)C=CC(C(=O)OC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)N1)C)C5CCC5)(C)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]1NC(=O)[C@@H](OC(=O)C(C)(C)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]4CCC[N@](N4)C1=O)C5CCC5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)O[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)N1)C)C5CCC5)(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C31H39N5O5/c1-18-23-13-12-21-11-10-20(17-25(21)34-23)14-15-31(3,4)30(40)41-26(22-7-5-8-22)28(38)33-19(2)29(39)36-16-6-9-24(35-36)27(37)32-18/h10-15,17-19,22,24,26,35H,5-9,16H2,1-4H3,(H,32,37)(H,33,38)/b15-14+/t18-,19+,24+,26+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KKULOCXHXDLVMI-GUQAJDTPSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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80 (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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2020-05-26
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-19
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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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