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- ChemComp-QHV: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphe... -

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Basic information

EntryDatabase: PDB chemical components / ID: QHV
NameName: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid

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Chemical information

Composition
Formula: C44H37ClN2O4S / Number of atoms: 89 / Formula weight: 725.294 / Formal charge: 0
Others

6uve

Type: non-polymer / PDB classification: HETAIN / Three letter code: QHV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UVE
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(C(O)=O)CSCc1ccccc1)C(N(C(c5ccc(c4cc(c3ccccc3c2ccc(Cl)cc2)ccc4)cc5)=O)Cc6ccc(cc6)C)=O
CACTVS 3.385Cc1ccc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cccc(c4)c5ccccc5c6ccc(Cl)cc6)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3cccc(c3)c4ccccc4c5ccc(cc5)Cl)C(=O)NC(CSCc6ccccc6)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cccc(c4)c5ccccc5c6ccc(Cl)cc6)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3cccc(c3)c4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CSCc6ccccc6)C(=O)O

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InChI

InChI 1.03InChI=1S/C44H37ClN2O4S/c1-30-14-16-31(17-15-30)27-47(44(51)46-41(43(49)50)29-52-28-32-8-3-2-4-9-32)42(48)35-20-18-33(19-21-35)36-10-7-11-37(26-36)40-13-6-5-12-39(40)34-22-24-38(45)25-23-34/h2-26,41H,27-29H2,1H3,(H,46,51)(H,49,50)/t41-/m0/s1

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InChIKey

InChI 1.03COHZWEMEHOCPAK-RWYGWLOXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01S-benzyl-N-{(1~4~-chloro[1~1~,2~1~:2~2~,3~1~:3~3~,4~1~-quaterphenyl]-4~4~-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine
OpenEye OEToolkits 2.0.7(2~{R})-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]phenyl]carbonyl-[(4-methylphenyl)methyl]carbamoyl]amino]-3-(phenylmethylsulfanyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-6uve:
Crystal structure of BCL-XL bound to compound 7: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid

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