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- ChemComp-ULX: [4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: ULX
NameName: [4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)-3-nitrophenyl]methanol

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Chemical information

Composition
Formula: C29H31F3N4O3 / Number of atoms: 70 / Formula weight: 540.577 / Formal charge: 0
Others

8e5r

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8E5R
History
Create componentAug 23, 2022
Initial releaseJul 26, 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 12.01FC(F)(F)c1ccc(cc1)CC1(CCN(Cc2c[NH]c3ccccc23)C1)CNc1ccc(CO)cc1N(O)O
CACTVS 3.385OCc1ccc(NC[C]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5ccc(cc5)C(F)(F)F)c(c1)N(O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)(Cc4ccc(cc4)C(F)(F)F)CNc5ccc(cc5N(O)O)CO

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SMILES CANONICAL

CACTVS 3.385OCc1ccc(NC[C@]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5ccc(cc5)C(F)(F)F)c(c1)N(O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CN3CC[C@](C3)(Cc4ccc(cc4)C(F)(F)F)CNc5ccc(cc5N(O)O)CO

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InChI

InChI 1.06InChI=1S/C29H31F3N4O3/c30-29(31,32)23-8-5-20(6-9-23)14-28(18-34-26-10-7-21(17-37)13-27(26)36(38)39)11-12-35(19-28)16-22-15-33-25-4-2-1-3-24(22)25/h1-10,13,15,33-34,37-39H,11-12,14,16-19H2/t28-/m0/s1

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InChIKey

InChI 1.06IYYLJCBCDAMUPF-NDEPHWFRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[3-(dihydroxyamino)-4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)phenyl]methanol
OpenEye OEToolkits 2.0.7[3-[bis(oxidanyl)amino]-4-[[(3~{R})-1-(1~{H}-indol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]phenyl]methanol

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PDB entries

Showing all 1 items

PDB-8e5r:
Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0150610 Complex

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