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- ChemComp-45S: N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: 45S
NameName: N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C19H23ClN4O2 / Number of atoms: 49 / Formula weight: 374.865 / Formal charge: 0
Others

4yes

5M1

PRO

00T

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 45S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YES / Subcomponent: 5M1, PRO, 00T
History
Create componentFeb 26, 2015
Modify subcomponent listFeb 26, 2015
Initial releaseJun 17, 2015
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 12.01C(c1ccc(C)n1)(=O)N2C(CCC2)C(=O)NCc3c(ccc(Cl)c3)CN
CACTVS 3.385Cc1[nH]c(cc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN
OpenEye OEToolkits 1.9.2Cc1ccc([nH]1)C(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]c(cc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN
OpenEye OEToolkits 1.9.2Cc1ccc([nH]1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CN)Cl

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InChI

InChI 1.03InChI=1S/C19H23ClN4O2/c1-12-4-7-16(23-12)19(26)24-8-2-3-17(24)18(25)22-11-14-9-15(20)6-5-13(14)10-21/h4-7,9,17,23H,2-3,8,10-11,21H2,1H3,(H,22,25)/t17-/m0/s1

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InChIKey

InChI 1.03BBKKBBGFERPRGT-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide
OpenEye OEToolkits 1.9.2(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4yes:
Thrombin in complex with (S)-(4-chloro-2-((1-(5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamido)methyl)phenyl)methanaminium

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