4QB
Summary
| Name: | 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID |
| Formula: | C27 H31 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 505.566 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-3-{[(2R)-2-ethyl-6-({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid |
| OpenEye OEToolkits | 1.5.0 | (3S)-3-[[(2R)-2-ethyl-6-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]hexanoyl]amino]-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(C=O)NC(=O)C(CC)CCCCNC(=O)c1ccc(cc1)Nc2nc3ccccc3nc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](CC(O)=O)C=O |
| SMILES | CACTVS | 3.341 | CC[CH](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[CH](CC(O)=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)C(=O)N[C@@H](CC(=O)O)C=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)C(=O)NC(CC(=O)O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C27H31N5O5/c1-2-18(27(37)31-21(17-33)15-25(34)35)7-5-6-14-28-26(36)19-10-12-20(13-11-19)30-24-16-29-22-8-3-4-9-23(22)32-24/h3-4,8-13,16-18,21H,2,5-7,14-15H2,1H3,(H,28,36)(H,30,32)(H,31,37)(H,34,35)/t18-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | LFXGHNVCJJFHJJ-NQIIRXRSSA-N |
