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1T5 : Summary
Code ![](/pdbe/static/images/help.png)
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1T5
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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'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic 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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C36 H37 N5 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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603.71 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 |
O=C(O)c1cc(C(=O)N)ccc1c2cc(cc(NC(=O)CC(C)C)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C |
SMILES
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CACTVS |
3.385 |
CC(C)CC(=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C(N)=O)[CH]3C[C](C)(c4ccccc4)c5cc(ccc5N3)C(N)=N |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)CC(=O)Nc1cc(cc(c1)C2CC(c3cc(ccc3N2)C(=N)N)(C)c4ccccc4)c5ccc(cc5C(=O)O)C(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)CC(=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C(N)=O)[C@@H]3C[C@](C)(c4ccccc4)c5cc(ccc5N3)C(N)=N |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
[H]/N=C(/c1ccc2c(c1)[C@@](C[C@H](N2)c3cc(cc(c3)NC(=O)CC(C)C)c4ccc(cc4C(=O)O)C(=O)N)(C)c5ccccc5)\N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PDUMJXCNOKHQKH-SVXHESJVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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82 (45 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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2013-10-29
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Last modified at ![](/pdbe/static/images/help.png)
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2014-02-07
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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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