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RRP : Summary
Code
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RRP
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One-letter code
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X
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Molecule name
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3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
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Systematic names
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Formula
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C20 H19 Cl N4 O3 S2
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Formal charge
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0
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Molecular weight
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462.973 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2N(Cc1cc(C(=[N@H])N)ccc1)CCN(C2)S(=O)(=O)c4sc3cc(Cl)ccc3c4 |
SMILES
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CACTVS |
3.341 |
NC(=N)c1cccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)C(=N)N)CN2CCN(CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl |
Canonical SMILES
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CACTVS |
3.341 |
NC(=N)c1cccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)C(=N)N)CN2CC[N@@](CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl |
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IUPAC InChI | InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23) |
IUPAC InChI key | PRMSFVUWLBPPLY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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49 (30 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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2003-01-27
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Last modified at
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2011-06-04
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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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