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- ChemComp-CF6: N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trime... -

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Basic information

EntryDatabase: PDB chemical components / ID: CF6
NameName: N,N'-(decane-1,10-diyl)bis{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]acetamide}

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Chemical information

Composition
Formula: C48H54Cl2N10O2S2 / Number of atoms: 118 / Formula weight: 938.044 / Formal charge: 0
Others

6djc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CF6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DJC
History
Create componentMay 25, 2018
Initial releaseJul 25, 2018
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Clc1ccc(cc1)C=2c8c(n7c(C(N=2)CC(=O)NCCCCCCCCCCNC(=O)CC3N=C(c5c(n4c3nnc4C)sc(c5C)C)c6ccc(cc6)Cl)nnc7C)sc(c8C)C
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCCCCCCCNC(=O)C[CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C
OpenEye OEToolkits 2.0.6Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCCCCCCCCCNC(=O)CC4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C
OpenEye OEToolkits 2.0.6Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCCCCCCCCNC(=O)C[C@H]4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C

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InChI

InChI 1.03InChI=1S/C48H54Cl2N10O2S2/c1-27-29(3)63-47-41(27)43(33-15-19-35(49)20-16-33)53-37(45-57-55-31(5)59(45)47)25-39(61)51-23-13-11-9-7-8-10-12-14-24-52-40(62)26-38-46-58-56-32(6)60(46)48-42(28(2)30(4)64-48)44(54-38)34-17-21-36(50)22-18-34/h15-22,37-38H,7-14,23-26H2,1-6H3,(H,51,61)(H,52,62)/t37-,38-/m0/s1

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InChIKey

InChI 1.03VFGPQYYCEGAFLY-UWXQCODUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-(decane-1,10-diyl)bis{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]acetamide}
OpenEye OEToolkits 2.0.62-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[10-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]decyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6djc:
Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS645

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