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- ChemComp-0HM: 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0HM
NameName: 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium

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Chemical information

Composition
Formula: C24H24N5O2 / Number of atoms: 55 / Formula weight: 414.48 / Formal charge: 1
Others

4d8n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0HM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D8N
History
Create componentJan 19, 2012
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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=C(Nc1ccc(cc1)CN)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4
CACTVS 3.370NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O

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SMILES CANONICAL

CACTVS 3.370NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O

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InChI

InChI 1.03InChI=1S/C24H23N5O2/c25-15-18-8-10-20(11-9-18)27-24(31)23-21(30)7-4-13-29(23)17-22-26-12-14-28(22)16-19-5-2-1-3-6-19/h1-14H,15-17,25H2,(H-,27,30,31)/p+1

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InChIKey

InChI 1.03DMRCMJXUFJLJKH-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.012-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium
OpenEye OEToolkits 1.7.6N-[4-(aminomethyl)phenyl]-3-oxidanyl-1-[[1-(phenylmethyl)imidazol-2-yl]methyl]pyridin-1-ium-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4d8n:
Human Kallikrein 6 Inhibitors with a para-Amidobenzylanmine P1 Group Carry a High Binding Efficiency

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