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- ChemComp-2P8: (2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2P8
NameName: (2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide

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Chemical information

Composition
Formula: C19H27N3O4 / Number of atoms: 53 / Formula weight: 361.435 / Formal charge: 0
Others

PMQ

PRO

TPK

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2P8 / Ideal coordinates details: Corina / Subcomponent: PMQ, PRO, TPK
History
Create componentMar 15, 2012
External linksUniChem / ChemSpider / 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(N1C(C(O)CO)CCC1)C3N(C(=O)NCc2ccccc2)CCC3
CACTVS 3.370OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)NCc3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)N2CCCC2C(=O)N3CCCC3C(CO)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)NCc3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3[C@H](CO)O

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InChI

InChI 1.03InChI=1S/C19H27N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-17,23-24H,4-5,8-13H2,(H,20,26)/t15-,16-,17-/m0/s1

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InChIKey

InChI 1.03KPSYULVHJGJVEA-ULQDDVLXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide
OpenEye OEToolkits 1.7.6(2S)-2-[(2S)-2-[(1R)-1,2-bis(oxidanyl)ethyl]pyrrolidin-1-yl]carbonyl-N-(phenylmethyl)pyrrolidine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-4an1:
PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-4

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