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- ChemComp-3ZJ: N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3ZJ
NameName: N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide

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Chemical information

Composition
Formula: C27H39N3O6S / Number of atoms: 76 / Formula weight: 533.68 / Formal charge: 0
Others

4ryg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3ZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RYG
History
Create componentDec 17, 2014
Initial releaseMar 25, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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=S(=O)(NC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)CNC2)Cc3ccccc3
CACTVS 3.385COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2N[S](=O)(=O)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.7.6CC(C)N(CC1CNCC1NS(=O)(=O)Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC

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SMILES CANONICAL

CACTVS 3.385COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S](=O)(=O)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.7.6CC(C)N(C[C@@H]1CNC[C@H]1NS(=O)(=O)Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC

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InChI

InChI 1.03InChI=1S/C27H39N3O6S/c1-20(2)30(27(31)22-11-12-25(35-4)26(15-22)36-14-8-13-34-3)18-23-16-28-17-24(23)29-37(32,33)19-21-9-6-5-7-10-21/h5-7,9-12,15,20,23-24,28-29H,8,13-14,16-19H2,1-4H3/t23-,24+/m0/s1

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InChIKey

InChI 1.03WPSURGXSNWIBBJ-BJKOFHAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
OpenEye OEToolkits 1.7.64-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(phenylmethyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-yl-benzamide

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PDB entries

Showing all 1 items

PDB-4ryg:
RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR

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