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- ChemComp-2IF: ~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)phenyl]metho... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2IF
NameName: ~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)phenyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide

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Chemical information

Composition
Formula: C52H58Br4N8O14S2 / Number of atoms: 138 / Formula weight: 1402.808 / Formal charge: 0
Others

7ovy

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2IF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OVY
History
Create componentJun 17, 2021
Initial releaseOct 27, 2021
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

CACTVS 3.385ONC(=O)[CH](CCCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC[CH](N[S](=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)N[S](=O)(=O)c4ccc(OCc5cc(Br)cc(Br)c5)cc4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)NCCCC(=O)NCCCC(C(=O)NO)NS(=O)(=O)c2ccc(cc2)OCc3cc(cc(c3)Br)Br)C(=O)NCCCC(=O)NCCCC(C(=O)NO)NS(=O)(=O)c4ccc(cc4)OCc5cc(cc(c5)Br)Br

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SMILES CANONICAL

CACTVS 3.385ONC(=O)[C@@H](CCCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC[C@@H](N[S](=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)N[S](=O)(=O)c4ccc(OCc5cc(Br)cc(Br)c5)cc4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)NCCCC(=O)NCCC[C@H](C(=O)NO)NS(=O)(=O)c2ccc(cc2)OCc3cc(cc(c3)Br)Br)C(=O)NCCCC(=O)NCCC[C@H](C(=O)NO)NS(=O)(=O)c4ccc(cc4)OCc5cc(cc(c5)Br)Br

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InChI

InChI 1.03InChI=1S/C52H58Br4N8O14S2/c53-37-24-33(25-38(54)29-37)31-77-41-12-16-43(17-13-41)79(73,74)63-45(51(69)61-71)8-2-20-57-47(65)10-4-22-59-49(67)35-6-1-7-36(28-35)50(68)60-23-5-11-48(66)58-21-3-9-46(52(70)62-72)64-80(75,76)44-18-14-42(15-19-44)78-32-34-26-39(55)30-40(56)27-34/h1,6-7,12-19,24-30,45-46,63-64,71-72H,2-5,8-11,20-23,31-32H2,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t45-,46-/m1/s1

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InChIKey

InChI 1.03JQLHAXGMYALIFJ-AWSIMMLFSA-N

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PDB entries

Showing all 1 items

PDB-7ovy:
Crystal structure of a dimeric based inhibitor JG34 in complex with the MMP-12 catalytic domain

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