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- ChemComp-7I6: 1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7I6
NameName: 1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea

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Chemical information

Composition
Formula: C24H32N4O2S2 / Number of atoms: 64 / Formula weight: 472.666 / Formal charge: 0
Others

4j5c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7I6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J5C
History
Create componentFeb 15, 2013
Initial releaseFeb 19, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / ZINC / 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 12.01O=C(N2C(c1c(SC)cccc1)CCC2)C(NC(=O)NCc3ccc(N)cc3)CCSC
CACTVS 3.370CSCC[CH](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCC[CH]2c3ccccc3SC
OpenEye OEToolkits 1.7.6CSCCC(C(=O)N1CCCC1c2ccccc2SC)NC(=O)NCc3ccc(cc3)N

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SMILES CANONICAL

CACTVS 3.370CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCC[C@@H]2c3ccccc3SC
OpenEye OEToolkits 1.7.6CSCC[C@@H](C(=O)N1CCC[C@@H]1c2ccccc2SC)NC(=O)NCc3ccc(cc3)N

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InChI

InChI 1.03InChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)/t20-,21+/m0/s1

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InChIKey

InChI 1.03SXQHCTVKKRKZEF-LEWJYISDSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea
OpenEye OEToolkits 1.7.61-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]urea

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PDB entries

Showing all 2 items

PDB-4j5c:
Human Cyclophilin D Complexed with an Inhibitor

PDB-4zsd:
Human Cyclophilin D Complexed with an Inhibitor at room temperature

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