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JQ1 : Summary
Code
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JQ1
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One-letter code
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X
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Molecule name
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(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
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Systematic names
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Formula
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C23 H26 Cl N4 O2 S
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Formal charge
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1
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Molecular weight
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457.996 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3nnc2C)c4ccc(Cl)cc4 |
SMILES
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CACTVS |
3.370 |
Cc1sc2c(c1C)C(=N[CH](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1c(sc-2c1C(=NC(c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C |
Canonical SMILES
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CACTVS |
3.370 |
Cc1sc2c(c1C)C(=N[C@@H](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1c(sc-2c1C(=N[C@H](c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C |
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IUPAC InChI | InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/p+1/t17-/m0/s1 |
IUPAC InChI key | DNVXATUJJDPFDM-KRWDZBQOSA-O |
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wwPDB Information |
Atom count
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57 (31 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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2010-05-10
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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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