PRD_000451
Summary
| Name: | 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine |
| Synonyms: | NAPAP |
| Formula: | C27 H31 N5 O4 S |
| Formal charge: | 0 |
| Fomular weight: | 521.631 |
| Component type: | peptide-like |
| Polymer sequences: | NAS, GLY, APH, PIP |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000324 |
| Program | Version | Name |
| ACDLabs | 10.04 | 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine |
| OpenEye OEToolkits | 1.5.0 | N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-yl-propan-2-yl]-2-(naphthalen-2-ylsulfonylamino)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N1CCCCC1)C(NC(=O)CNS(=O)(=O)c3cc2ccccc2cc3)Cc4ccc(C(=[N@H])N)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)c1ccc(C[C@@H](NC(=O)CN[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1 |
| SMILES | CACTVS | 3.341 | NC(=N)c1ccc(C[CH](NC(=O)CN[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/c1ccc(cc1)C[C@H](C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)\N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1)CC(C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)N |
| InChI | InChI | 1.03 | InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1 |
| InChIKey | InChI | 1.03 | XXTWZTPVNIYSJZ-XMMPIXPASA-N |
