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- ChemComp-IFJ: (2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclope... -

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Basic information

EntryDatabase: PDB chemical components / ID: IFJ
NameName: (2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl] ...Name: (2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C56H70BrN9O6S / Number of atoms: 143 / Formula weight: 1077.181 / Formal charge: 0
Others

7z76

Type: non-polymer / PDB classification: HETAIN / Three letter code: IFJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z76
History
Create componentMar 16, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 14, 2022
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 3.385C[CH](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)N=C4N(C6CCCC6)c3c2)OC[CH](NC(=O)[CH]7C[CH](O)CN7C(=O)[CH](NC(=O)C8(CC8)N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)C(COC(C)CN3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)NC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)N(C)C)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)N=C4N(C6CCCC6)c3c2)OC[C@H](NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@@H](NC(=O)C8(CC8)N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)[C@H](CO[C@H](C)CN3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)NC(=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)(C)C)NC(=O)C1(CC1)N(C)C)O

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InChI

InChI 1.06InChI=1S/C56H70BrN9O6S/c1-33(29-63-25-21-35(22-26-63)38-19-20-43-45(27-38)65(39-11-8-9-12-39)54-61-51(69)47-41(57)13-10-14-44(47)66(43)54)72-31-42(36-15-17-37(18-16-36)48-34(2)58-32-73-48)59-50(68)46-28-40(67)30-64(46)52(70)49(55(3,4)5)60-53(71)56(23-24-56)62(6)7/h10,13-20,27,32-33,35,39-40,42,46,49,67H,8-9,11-12,21-26,28-31H2,1-7H3,(H,59,68)(H,60,71)/t33-,40-,42+,46+,49-/m1/s1

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InChIKey

InChI 1.06AYSNCSVZNJFPCS-JAHFJGENSA-N

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PDB entries

Showing all 1 items

PDB-7z76:
Crystal structure of compound 10 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB

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