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MBM : Summary
Code ![](/pdbe/static/images/help.png)
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MBM
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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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N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-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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C28 H32 N6 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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516.591 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 |
11.02 |
O=C2N(CC(=O)N1CCCC1)CCCCC2N/C(=N\c4cc3c(oc(c3)C)cc4)NC(=O)c5cccnc5 |
SMILES
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CACTVS |
3.352 |
Cc1oc2ccc(cc2c1)N=C(N[CH]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c5cccnc5 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc2cc(ccc2o1)N=C(NC3CCCCN(C3=O)CC(=O)N4CCCC4)NC(=O)c5cccnc5 |
Canonical SMILES
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CACTVS |
3.352 |
Cc1oc2ccc(cc2c1)N=C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c5cccnc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc2cc(ccc2o1)/N=C(\N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)/NC(=O)c5cccnc5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H32N6O4/c1-19-15-21-16-22(9-10-24(21)38-19)30-28(32-26(36)20-7-6-11-29-17-20)31-23-8-2-3-14-34(27(23)37)18-25(35)33-12-4-5-13-33/h6-7,9-11,15-17,23H,2-5,8,12-14,18H2,1H3,(H2,30,31,32,36)/t23-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GNYXHJVKEWBHAI-QHCPKHFHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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70 (38 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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2009-10-22
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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