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- ChemComp-3M6: (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3M6
NameName: (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid

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Chemical information

Composition
Formula: C30H30F4N4O7S / Number of atoms: 76 / Formula weight: 666.64 / Formal charge: 0
Others

4wgi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3M6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WGI
History
Create componentSep 19, 2014
Initial releaseNov 19, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 12.01FC(F)(F)c1ccc(cc1)NC(=O)N(C)CC4Oc3c(NS(=O)(=O)c2ccc(F)cc2)cccc3C(=O)N(CC4C)C(C(=O)O)C
CACTVS 3.385C[CH]1CN([CH](C)C(O)=O)C(=O)c2cccc(N[S](=O)(=O)c3ccc(F)cc3)c2O[CH]1CN(C)C(=O)Nc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 1.9.2CC1CN(C(=O)c2cccc(c2OC1CN(C)C(=O)Nc3ccc(cc3)C(F)(F)F)NS(=O)(=O)c4ccc(cc4)F)C(C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN([C@@H](C)C(O)=O)C(=O)c2cccc(N[S](=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 1.9.2C[C@@H]1CN(C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc3ccc(cc3)C(F)(F)F)NS(=O)(=O)c4ccc(cc4)F)[C@@H](C)C(=O)O

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InChI

InChI 1.03InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-5-4-6-24(36-46(43,44)22-13-9-20(31)10-14-22)26(23)45-25(17)16-37(3)29(42)35-21-11-7-19(8-12-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1

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InChIKey

InChI 1.03XAEPMFMCFFIZDH-FUMQJTLXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid
OpenEye OEToolkits 1.9.2(2S)-2-[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxidanylidene-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-4wgi:
A Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1)

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