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- ChemComp-5IN: N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-O-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5IN
NameName: N-(benzylsulfonyl)-L-seryl-N~1~-{4-[amino(imino)methyl]benzyl}-O-benzyl-L-serinamide

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Chemical information

Composition
Formula: C28H33N5O6S / Number of atoms: 73 / Formula weight: 567.657 / Formal charge: 0
Others

1vj9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5IN / Model coordinates PDB-ID: 1VJ9
History
Create componentFeb 25, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 10.04O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(C(=[N@H])N)cc1)COCc2ccccc2)CO)Cc3ccccc3
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[CH](COCc2ccccc2)NC(=O)[CH](CO)N[S](=O)(=O)Cc3ccccc3)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)COCC(C(=O)NCc2ccc(cc2)C(=N)N)NC(=O)C(CO)NS(=O)(=O)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)N[S](=O)(=O)Cc3ccccc3)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC[C@@H](C(=O)NCc2ccc(cc2)C(=N)N)NC(=O)[C@@H](CO)NS(=O)(=O)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C28H33N5O6S/c29-26(30)23-13-11-20(12-14-23)15-31-27(35)25(18-39-17-21-7-3-1-4-8-21)32-28(36)24(16-34)33-40(37,38)19-22-9-5-2-6-10-22/h1-14,24-25,33-34H,15-19H2,(H3,29,30)(H,31,35)(H,32,36)/t24-,25+/m1/s1

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InChIKey

InChI 1.03RLZYVXBJYQEXBP-RPBOFIJWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(benzylsulfonyl)-D-seryl-O-benzyl-N-(4-carbamimidoylbenzyl)-L-serinamide
OpenEye OEToolkits 1.5.0(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-hydroxy-2-(phenylmethylsulfonylamino)propanoyl]amino]-3-phenylmethoxy-propanamide

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PDB entries

Showing all 1 items

PDB-1vj9:
Urokinase Plasminogen Activator B-Chain-JT464 Complex

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