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- ChemComp-U9F: {3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: U9F
NameName: {3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo- ...Name: {3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron

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Chemical information

Composition
Formula: C47H46BF3IN9O7 / Number of atoms: 114 / Formula weight: 1043.635 / Formal charge: 0
Others

7umb

Type: non-polymer / PDB classification: HETAIN / Three letter code: U9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UMB
History
Create componentAug 30, 2023
Initial releaseSep 27, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01F[B-]1(F)[N+]=2C(=Cc3ccc(c4ccc[NH]4)n31)C=CC=2CCC(=O)NCCOCCOCCC(=O)Nc1cccc(c1)N1C2=C(C)C(=O)N(C)C(Nc3ccc(I)cc3F)=C2C(=O)N(C1=O)C1CC1
CACTVS 3.385CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(=O)CCOCCOCCNC(=O)CCC6=[N+]7C(=Cc8ccc(n8[B-]7(F)F)c9[nH]ccc9)C=C6)c5)C
OpenEye OEToolkits 2.0.7[B-]1(n2c(ccc2c3ccc[nH]3)C=C4[N+]1=C(C=C4)CCC(=O)NCCOCCOCCC(=O)Nc5cccc(c5)N6C7=C(C(=O)N(C(=C7C(=O)N(C6=O)C8CC8)Nc9ccc(cc9F)I)C)C)(F)F

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(=O)CCOCCOCCNC(=O)CCC6=[N+]7C(=Cc8ccc(n8[B-]7(F)F)c9[nH]ccc9)C=C6)c5)C
OpenEye OEToolkits 2.0.7[B-]1(n2c(ccc2c3ccc[nH]3)C=C4[N+]1=C(C=C4)CCC(=O)NCCOCCOCCC(=O)Nc5cccc(c5)N6C7=C(C(=O)N(C(=C7C(=O)N(C6=O)C8CC8)Nc9ccc(cc9F)I)C)C)(F)F

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InChI

InChI 1.06InChI=1S/C47H46BF3IN9O7/c1-28-43-42(44(57(2)45(28)64)56-37-15-8-29(52)25-36(37)49)46(65)59(31-9-10-31)47(66)58(43)33-6-3-5-30(26-33)55-41(63)18-21-67-23-24-68-22-20-54-40(62)17-14-32-11-12-34-27-35-13-16-39(38-7-4-19-53-38)61(35)48(50,51)60(32)34/h3-8,11-13,15-16,19,25-27,31,53,56H,9-10,14,17-18,20-24H2,1-2H3,(H,54,62)(H,55,63)

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InChIKey

InChI 1.06IBAMXDPOERGEKA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron
OpenEye OEToolkits 2.0.73-[2,2-bis(fluoranyl)-12-(1~{H}-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-3,5,7,9,11-pentaen-4-yl]-~{N}-[2-[2-[3-[[3-[3-cyclopropyl-5-[(2-fluoranyl-4-iodanyl-phenyl)amino]-6,8-dimethyl-2,4,7-tris(oxidanylidene)pyrido[4,3-d]pyrimidin-1-yl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethyl]propanamide

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PDB entries

Showing all 1 items

PDB-7umb:
NanoBRET tracer Tram-bo bound to a KSR2-MEK1 complex

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