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- ChemComp-QHJ: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: QHJ
NameName: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid

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Chemical information

Composition
Formula: C42H46ClN3O6S / Number of atoms: 99 / Formula weight: 756.349 / Formal charge: 0
Others

6uvh

Type: non-polymer / PDB classification: HETAIN / Three letter code: QHJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UVH
History
Create componentNov 4, 2019
Modify nameNov 5, 2019
Initial releaseMay 5, 2021
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 12.01N(C(c4cc3c(CN(Cc2c(c1ccc(cc1)Cl)cccc2)CC3)cc4)=O)(Cc5ccc(cc5)C)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(O)=O
CACTVS 3.385Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CS(=O)(=O)CC6CCCCC6)C(=O)O

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InChI

InChI 1.03InChI=1S/C42H46ClN3O6S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-53(51,52)27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h5-6,9-20,23,31,39H,2-4,7-8,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1

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InChIKey

InChI 1.03GZCIVAADWCIZJC-KDXMTYKHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-3-[(cyclohexylmethyl)sulfonyl]-L-alanine
OpenEye OEToolkits 2.0.7(2~{R})-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1~{H}-isoquinolin-6-yl]carbonyl-[(4-methylphenyl)methyl]carbamoyl]amino]-3-(cyclohexylmethylsulfonyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-6uvh:
Crystal structure of BCL-XL bound to compound 15: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid

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