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- ChemComp-M32: N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-... -

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Basic information

EntryDatabase: PDB chemical components / ID: M32
NameName: N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide

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BIRD information

TypePeptide-like / Thrombin inhibitor
Details
  • Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • MI332 (PDB)
Annotation
  • Function: Inhibitor of thrombin, EC: 3.4.21.5EC: Inhibitor of thrombin, EC: 3.4.21.5 / Info source: DOI:10.2210/pdb3rmm/pdb
FamilyChlorobenzyl-dimethylanamine inhibitors

N~2~-(benzylsulfonyl)-D-arginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide / N-(BENZYLSULFONYL)-3-CYCLOHEXYL-D-ALANYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE / N-(BENZYLSULFONYL)GLYCYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE ...N~2~-(benzylsulfonyl)-D-arginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide / N-(BENZYLSULFONYL)-3-CYCLOHEXYL-D-ALANYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE / N-(BENZYLSULFONYL)GLYCYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE / N-(BENZYLSULFONYL)-D-VALYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE / N-(BENZYLSULFONYL)-D-ALANYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE / N-(BENZYLSULFONYL)-D-LEUCYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE / (2S)-N-[[2-(AMINOMETHYL)-5-CHLORANYL-PHENYL]METHYL]-1-[(2S)-2-[(3-CHLORANYL-4-METHOXY-PHENYL)SULFONYLAMINO]-4-[(4-CYANOPHENYL)METHYLAMINO]-4-OXIDANYLIDENE-BUTANOYL]PYRROLIDINE-2-CARBOXAMIDE

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Chemical information

Composition
Formula: C23H29ClN4O4S / Number of atoms: 62 / Formula weight: 493.019 / Formal charge: 0
Others

3rmm

PMS

DAL

PRO

00T

Type: peptide-like / PDB classification: HETAIN / Three letter code: M32 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RMM / Subcomponent: PMS, DAL, PRO, 00T
History
Create componentApr 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
CACTVS 3.370C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN
OpenEye OEToolkits 1.7.2CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.370C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN
OpenEye OEToolkits 1.7.2C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C23H29ClN4O4S/c1-16(27-33(31,32)15-17-6-3-2-4-7-17)23(30)28-11-5-8-21(28)22(29)26-14-19-12-20(24)10-9-18(19)13-25/h2-4,6-7,9-10,12,16,21,27H,5,8,11,13-15,25H2,1H3,(H,26,29)/t16-,21+/m1/s1

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InChIKey

InChI 1.03MAUGNQAVJWFOOZ-IERDGZPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
OpenEye OEToolkits 1.7.2(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2R)-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3rmm:
Human Thrombin in complex with MI332

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