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9IB : Summary
Code ![](/pdbe/static/images/help.png)
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9IB
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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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3-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid
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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 H34 N4 O8 S
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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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610.678 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 |
CN(C)C(=O)[CH]1CSCc2c(cccc2c3cccc(c3)C(O)=O)C(=O)OC[CH](NC(=O)[CH]4CCCN4C(C)=O)C(=O)N1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)N1CCCC1C(=O)NC2COC(=O)c3cccc(c3CSCC(NC2=O)C(=O)N(C)C)c4cccc(c4)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)C(=O)[C@H]1CSCc2c(cccc2c3cccc(c3)C(O)=O)C(=O)OC[C@@H](NC(=O)[C@@H]4CCCN4C(C)=O)C(=O)N1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3cccc(c3CSC[C@@H](NC2=O)C(=O)N(C)C)c4cccc(c4)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H34N4O8S/c1-17(35)34-12-6-11-25(34)27(37)31-23-14-42-30(41)21-10-5-9-20(18-7-4-8-19(13-18)29(39)40)22(21)15-43-16-24(32-26(23)36)28(38)33(2)3/h4-5,7-10,13,23-25H,6,11-12,14-16H2,1-3H3,(H,31,37)(H,32,36)(H,39,40)/t23-,24-,25+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UPESAAPZKADZIE-SDHSZQHLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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77 (43 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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2021-11-11
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Last modified at ![](/pdbe/static/images/help.png)
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2022-08-22
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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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