FD1
Summary
| Name: | N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-PHENYLALANINYL)-D-PIPECOLINIC ACID |
| Formula: | C26 H28 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 508.589 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-1-[3-carbamimidoyl-N-(naphthalen-2-ylsulfonyl)-L-phenylalanyl]piperidine-2-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N1C(C(=O)O)CCCC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)c1cccc(C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCC[C@@H]4C(O)=O)c1 |
| SMILES | CACTVS | 3.341 | NC(=N)c1cccc(C[CH](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCC[CH]4C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCCC[C@@H]2C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1cccc(c1)CC(C(=O)N2CCCCC2C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3)N |
| InChI | InChI | 1.03 | InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | GNANSBQAIRJZPA-XZOQPEGZSA-N |
