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- ChemComp-YVS: [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YVS
NameName: [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate

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Chemical information

Composition
Formula: C22H20F3N5O4 / Number of atoms: 54 / Formula weight: 475.421 / Formal charge: 0
Others

5s9n

Type: non-polymer / PDB classification: HETAIN / Three letter code: YVS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S9N
History
Create componentApr 1, 2021
Initial releaseApr 13, 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

ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
CACTVS 3.385FC(F)(F)Oc1ccc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H20F3N5O4/c23-22(24,25)34-17-4-1-13(2-5-17)12-33-21(32)30-10-15-8-29(9-16(15)11-30)20(31)14-3-6-18-19(7-14)27-28-26-18/h1-7,15-16H,8-12H2,(H,26,27,28)

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InChIKey

InChI 1.03ACVHZRVJGDQWNB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
OpenEye OEToolkits 2.0.7[4-(trifluoromethyloxy)phenyl]methyl (3~{a}~{S},6~{a}~{S})-2-(1~{H}-benzotriazol-5-ylcarbonyl)-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

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PDB entries

Showing all 1 items

PDB-5s9n:
AUTOTAXIN, [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, 1.80A, P212121, Rfree=23.3%

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