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- ChemComp-062: 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 062
NameName: 3-aza-9-hydroxy-9-fluorenylcarbonyl-L-prolyl-2-aminomethyl-5-chlorobenzylamide, N-oxide

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Chemical information

Composition
Formula: C26H25ClN4O4 / Number of atoms: 60 / Formula weight: 492.954 / Formal charge: 0
Others

1zrb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 62 / Model coordinates PDB-ID: 1ZRB
History
Create componentMay 26, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(NCc1cc(Cl)ccc1CN)C5N(C(=O)C4(O)c2ccccc2c3c[n+]([O-])ccc34)CCC5
CACTVS 3.341NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[C]3(O)c4ccccc4c5c[n+]([O-])ccc35
OpenEye OEToolkits 1.5.0c1ccc2c(c1)-c3c[n+](ccc3C2(C(=O)N4CCCC4C(=O)NCc5cc(ccc5CN)Cl)O)[O-]

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SMILES CANONICAL

CACTVS 3.341NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@]3(O)c4ccccc4c5c[n+]([O-])ccc35
OpenEye OEToolkits 1.5.0c1ccc2c(c1)-c3c[n+](ccc3[C@]2(C(=O)N4CCC[C@H]4C(=O)NCc5cc(ccc5CN)Cl)O)[O-]

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InChI

InChI 1.03InChI=1S/C26H25ClN4O4/c27-18-8-7-16(13-28)17(12-18)14-29-24(32)23-6-3-10-31(23)25(33)26(34)21-5-2-1-4-19(21)20-15-30(35)11-9-22(20)26/h1-2,4-5,7-9,11-12,15,23,34H,3,6,10,13-14,28H2,(H,29,32)/t23-,26+/m0/s1

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InChIKey

InChI 1.03GVACNUIKZUGUGU-JYFHCDHNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[2-(aminomethyl)-5-chlorobenzyl]-1-{[(5R)-5-hydroxy-2-oxido-5H-indeno[1,2-c]pyridin-5-yl]carbonyl}-L-prolinamide
OpenEye OEToolkits 1.5.0(2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(5R)-5-hydroxy-2-oxido-indeno[3,2-c]pyridin-2-ium-5-yl]carbonyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1zrb:
Thrombin in complex with an azafluorenyl inhibitor 23b

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