BM9
Summary
| Name: | [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXA MIDE |
| Synonyms: | BMS-189090 |
| Formula: | C25 H34 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 530.64 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-1-carbamimidoyl-N-({(2S)-1-[N-(naphthalen-2-ylsulfonyl)-L-seryl]pyrrolidin-2-yl}methyl)piperidine-3-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (3S)-1-carbamimidoyl-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N2C(CNC(=O)C1CCCN(C(=[N@H])N)C1)CCC2)C(NS(=O)(=O)c4cc3ccccc3cc4)CO |
| InChI | InChI | 1.03 | InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | JWNJPEKBZMEXIU-ONTIZHBOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)N[S](=O)(=O)c3ccc4ccccc4c3 |
| SMILES | CACTVS | 3.385 | NC(=N)N1CCC[CH](C1)C(=O)NC[CH]2CCCN2C(=O)[CH](CO)N[S](=O)(=O)c3ccc4ccccc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(\N)/N1CCC[C@@H](C1)C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c3ccc4ccccc4c3 |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1ccc2cc(ccc2c1)S(=O)(=O)NC(CO)C(=O)N3CCCC3CNC(=O)C4CCCN(C4)C(=N)N |
