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6JE : Summary
Code ![](/pdbe/static/images/help.png)
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6JE
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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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2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide
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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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C25 H22 Cl N5 O2 S
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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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491.992 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 |
Cc4nnc5C(CC(=O)Nc1ccc(O)cc1)N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n45 |
SMILES
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CACTVS |
3.385 |
Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C |
SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)O)c5ccc(cc5)Cl)C |
Canonical SMILES
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CACTVS |
3.385 |
Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)O)c5ccc(cc5)Cl)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GNMUEVRJHCWKTO-FQEVSTJZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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56 (34 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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2016-04-14
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Last modified at ![](/pdbe/static/images/help.png)
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2018-07-27
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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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