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5XX : Summary
Code
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5XX
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One-letter code
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X
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Molecule name
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2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
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Systematic names
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Formula
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C24 H24 N8 O2 S2
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Formal charge
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0
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Molecular weight
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520.63 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
O=C(Cc1ccccc1)Nc2sc(N[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)NC(=O)Cc5ccccc5 |
Canonical SMILES
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CACTVS |
3.385 |
O=C(Cc1ccccc1)Nc2sc(N[C@@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4nnc(s4)NC(=O)Cc5ccccc5 |
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IUPAC InChI | InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m1/s1 |
IUPAC InChI key | XKAUHJUBYCZSGD-GOSISDBHSA-N |
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wwPDB Information |
Atom count
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60 (36 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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2015-12-30
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Last modified at
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2016-05-06
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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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