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- ChemComp-V0J: (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}c... -

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Basic information

EntryDatabase: PDB chemical components / ID: V0J
NameName: (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid

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Chemical information

Composition
Formula: C39H41N7O4 / Number of atoms: 91 / Formula weight: 671.787 / Formal charge: 0
Others

6xd1

Type: non-polymer / PDB classification: HETAIN / Three letter code: V0J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XD1
History
Create componentJun 10, 2020
Initial releaseSep 23, 2020
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 12.01C(C(N1C(C(=O)O)CN(CC1)C(N(Cc2ccc(cc2)c4c(c3nnnn3)cccc4)CCCC)=O)=O)(c5ccccc5)(c6ccccc6)C
CACTVS 3.385CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([CH](C4)C(O)=O)C(=O)C(C)(c5ccccc5)c6ccccc6
OpenEye OEToolkits 2.0.7CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN(C(C4)C(=O)O)C(=O)C(C)(c5ccccc5)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([C@H](C4)C(O)=O)C(=O)C(C)(c5ccccc5)c6ccccc6
OpenEye OEToolkits 2.0.7CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([C@H](C4)C(=O)O)C(=O)C(C)(c5ccccc5)c6ccccc6

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InChI

InChI 1.03InChI=1S/C39H41N7O4/c1-3-4-23-44(26-28-19-21-29(22-20-28)32-17-11-12-18-33(32)35-40-42-43-41-35)38(50)45-24-25-46(34(27-45)36(47)48)37(49)39(2,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-22,34H,3-4,23-27H2,1-2H3,(H,47,48)(H,40,41,42,43)/t34-/m1/s1

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InChIKey

InChI 1.03CKFCJCLSPLLPGD-UUWRZZSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid
OpenEye OEToolkits 2.0.7(2~{R})-4-[butyl-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6xd1:
Dengue serotype 3 RNA-dependent RNA polymerase bound to NITD-640

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