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815 : Summary
Code ![](/pdbe/static/images/help.png)
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815
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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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THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE
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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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C21 H19 N5 O3 S2
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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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453.537 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 |
10.04 |
O=C3N(Cc2cc1c(nccc1cc2)N)CCC3NS(=O)(=O)c5sc4cccnc4c5 |
SMILES
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CACTVS |
3.341 |
Nc1nccc2ccc(CN3CC[CH](N[S](=O)(=O)c4sc5cccnc5c4)C3=O)cc12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4ccc5ccnc(c5c4)N)nc1 |
Canonical SMILES
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CACTVS |
3.341 |
Nc1nccc2ccc(CN3CC[C@H](N[S](=O)(=O)c4sc5cccnc5c4)C3=O)cc12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4ccc5ccnc(c5c4)N)nc1 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NVKDOURNRJCKJE-INIZCTEOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (31 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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2000-05-22
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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