062
Summary
Name: | 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE |
Formula: | C26 H25 Cl N4 O4 |
Formal charge: | 0 |
Formula weight: | 492.954 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | N-[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 |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NCc1cc(Cl)ccc1CN)C5N(C(=O)C4(O)c2ccccc2c3c[n+]([O-])ccc34)CCC5 |
SMILES_CANONICAL | CACTVS | 3.341 | NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@]3(O)c4ccccc4c5c[n+]([O-])ccc35 |
SMILES | CACTVS | 3.341 | NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[C]3(O)c4ccccc4c5c[n+]([O-])ccc35 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)-c3c[n+](ccc3[C@]2(C(=O)N4CCC[C@H]4C(=O)NCc5cc(ccc5CN)Cl)O)[O-] |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)-c3c[n+](ccc3C2(C(=O)N4CCCC4C(=O)NCc5cc(ccc5CN)Cl)O)[O-] |
InChI | InChI | 1.03 | InChI=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 |
InChIKey | InChI | 1.03 | GVACNUIKZUGUGU-JYFHCDHNSA-N |