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1XJ : Summary
Code 
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1XJ
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One-letter code
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X
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Molecule name
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4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
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Systematic names
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Formula
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C47 H55 Cl F3 N5 O6 S3
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Formal charge
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0
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Molecular weight
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974.613 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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ACDLabs |
12.01 |
Clc1ccc(cc1)C2=C(CC(C)(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)CC7 |
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SMILES
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CACTVS |
3.385 |
CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[CH](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7 |
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SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C |
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Canonical SMILES
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CACTVS |
3.385 |
CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7 |
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Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)N[C@H](CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C |
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IUPAC InChI | InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 |
IUPAC InChI key | JLYAXFNOILIKPP-KXQOOQHDSA-N |
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wwPDB Information |
Atom count
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120 (65 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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2013-07-29
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Last modified at
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2013-08-09
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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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Protein Data Bank 
