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- ChemComp-M8A: benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: M8A
NameName: benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate

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Chemical information

Composition
Formula: C22H24N2O4 / Number of atoms: 52 / Formula weight: 380.437 / Formal charge: 0
Others

4uxn

Type: non-polymer / PDB classification: HETAIN / Three letter code: M8A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UXN
History
Create componentAug 27, 2014
Initial releaseFeb 25, 2015
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 12.01O=CCCc1ccc(cc1)NC(=O)C3N(C(=O)OCc2ccccc2)CCC3
CACTVS 3.385O=CCCc1ccc(NC(=O)[CH]2CCCN2C(=O)OCc3ccccc3)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC(=O)N2CCCC2C(=O)Nc3ccc(cc3)CCC=O

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SMILES CANONICAL

CACTVS 3.385O=CCCc1ccc(NC(=O)[C@H]2CCCN2C(=O)OCc3ccccc3)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC(=O)N2CCC[C@@H]2C(=O)Nc3ccc(cc3)CCC=O

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InChI

InChI 1.03InChI=1S/C22H24N2O4/c25-15-5-8-17-10-12-19(13-11-17)23-21(26)20-9-4-14-24(20)22(27)28-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,15,20H,4-5,8-9,14,16H2,(H,23,26)/t20-/m1/s1

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InChIKey

InChI 1.03ACUUWDZYZLDIFD-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate
OpenEye OEToolkits 1.7.6(phenylmethyl) (2R)-2-[[4-(3-oxidanylidenepropyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-4uxn:
LSD1(KDM1A)-CoREST in complex with Z-Pro derivative of MC2580

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