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- ChemComp-4B1: N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4B1
NameName: N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide

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Chemical information

Composition
Formula: C30H29N5O8S2 / Number of atoms: 74 / Formula weight: 651.71 / Formal charge: 0
Others

4ydf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4B1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YDF
History
Create componentFeb 23, 2015
Initial releaseFeb 3, 2016
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=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc([N+]([O-])=O)cc2)CNC3)Cc4ccccc4)c5cc([N+]([O-])=O)ccc5
CACTVS 3.385[O-][N+](=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4cccc(c4)[N+](=O)[O-])S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4cccc(c4)[N+](=O)[O-])S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C30H29N5O8S2/c36-34(37)25-14-16-27(17-15-25)44(40,41)32(21-23-8-3-1-4-9-23)29-19-31-20-30(29)33(22-24-10-5-2-6-11-24)45(42,43)28-13-7-12-26(18-28)35(38)39/h1-18,29-31H,19-22H2/t29-,30-/m0/s1

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InChIKey

InChI 1.03UIVYXDOCCSVDSG-KYJUHHDHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
OpenEye OEToolkits 1.7.63-nitro-N-[(3S,4S)-4-[(4-nitrophenyl)sulfonyl-(phenylmethyl)amino]pyrrolidin-3-yl]-N-(phenylmethyl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4ydf:
Crystal structure of compound 9 in complex with HTLV-1 Protease

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