A1BVV
Summary
| Name: | (1S,2S,4S)-2-{[3-cyclopropyl-N-(4-methoxy-1H-indole-2-carbonyl)-L-alanyl]amino}-1-hydroxy-4-methyl-5-(methylamino)-5-oxopentane-1-sulfonic acid |
| Formula: | C23 H32 N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 524.587 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,2S,4S)-2-{[3-cyclopropyl-N-(4-methoxy-1H-indole-2-carbonyl)-L-alanyl]amino}-1-hydroxy-4-methyl-5-(methylamino)-5-oxopentane-1-sulfonic acid |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},2~{S},4~{S})-2-[[(2~{S})-3-cyclopropyl-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]propanoyl]amino]-4-methyl-5-(methylamino)-1-oxidanyl-5-oxidanylidene-pentane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CNC(=O)C(C)CC(NC(=O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1)C(O)S(=O)(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C23H32N4O8S/c1-12(20(28)24-2)9-18(23(31)36(32,33)34)27-21(29)16(10-13-7-8-13)26-22(30)17-11-14-15(25-17)5-4-6-19(14)35-3/h4-6,11-13,16,18,23,25,31H,7-10H2,1-3H3,(H,24,28)(H,26,30)(H,27,29)(H,32,33,34)/t12-,16-,18-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | LRZYSGDVBCJBRD-HGPWOKMFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@@H](C)C[C@H](NC(=O)[C@H](CC1CC1)NC(=O)c2[nH]c3cccc(OC)c3c2)[C@@H](O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](C)C[CH](NC(=O)[CH](CC1CC1)NC(=O)c2[nH]c3cccc(OC)c3c2)[CH](O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H](C[C@@H]([C@@H](O)S(=O)(=O)O)NC(=O)[C@H](CC1CC1)NC(=O)c2cc3c([nH]2)cccc3OC)C(=O)NC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(CC(C(O)S(=O)(=O)O)NC(=O)C(CC1CC1)NC(=O)c2cc3c([nH]2)cccc3OC)C(=O)NC |
