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PR2 : Summary
Code
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PR2
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One-letter code
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X
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Molecule name
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THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE
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Synonyms
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RPR208707
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Systematic names
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Formula
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C19 H17 N5 O3 S2
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Formal charge
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0
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Molecular weight
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427.5 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C3N(Cc2cc1ccncc1n2)CCC3NS(=O)(=O)c5sc4cccnc4c5 |
SMILES
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CACTVS |
3.341 |
O=C1[CH](CCN1Cc2[nH]c3cnccc3c2)N[S](=O)(=O)c4sc5cccnc5c4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4cc5ccncc5[nH]4)nc1 |
Canonical SMILES
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CACTVS |
3.341 |
O=C1[C@H](CCN1Cc2[nH]c3cnccc3c2)N[S](=O)(=O)c4sc5cccnc5c4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc5ccncc5[nH]4)nc1 |
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IUPAC InChI | InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1 |
IUPAC InChI key | PLXOQMHGHDZMSX-AWEZNQCLSA-N |
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wwPDB Information |
Atom count
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46 (29 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2000-05-22
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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