1RK
Summary
| Name: | 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid |
| Formula: | C30 H33 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 547.599 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxidanylidene-spiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc2c(c1)ccc(OC)c2CN3c5c(OC4(C(C3=O)NC(=O)C(NC)C)CCOCC4)cccc5 |
| InChI | InChI | 1.03 | InChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | PXBQMHIHZVFKSD-HFJWLAOPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC15CCOCC5 |
| SMILES | CACTVS | 3.370 | CN[CH](C)C(=O)N[CH]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC15CCOCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H]1C(=O)N(c2ccccc2OC13CCOCC3)Cc4c5ccc(cc5ccc4OC)C(=O)O)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NC1C(=O)N(c2ccccc2OC13CCOCC3)Cc4c5ccc(cc5ccc4OC)C(=O)O)NC |
