IL1
Summary
| Name: | 4-[[4-[[5-[[(2S)-2-[[5-[(4-cyanophenyl)carbonylamino]pyridin-2-yl]carbonylamino]-3-(1H-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]-2-oxidanyl-3-propan-2-yloxy-phenyl]carbonylamino]benzoic acid |
| Formula: | C42 H35 N11 O9 |
| Formal charge: | 0 |
| Formula weight: | 837.796 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[4-[[5-[[(2~{S})-2-[[5-[(4-cyanophenyl)carbonylamino]pyridin-2-yl]carbonylamino]-3-(1~{H}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]-2-oxidanyl-3-propan-2-yloxy-phenyl]carbonylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C42H35N11O9/c1-22(2)62-36-31(16-13-30(35(36)54)38(56)47-26-9-7-25(8-10-26)42(60)61)50-39(57)32-15-12-28(20-45-32)49-41(59)34(17-29-21-46-53-52-29)51-40(58)33-14-11-27(19-44-33)48-37(55)24-5-3-23(18-43)4-6-24/h3-16,19-22,34,54H,17H2,1-2H3,(H,47,56)(H,48,55)(H,49,59)(H,50,57)(H,51,58)(H,60,61)(H,46,52,53)/t34-/m0/s1 |
| InChIKey | InChI | 1.06 | JOTLSOCKRKDRJG-UMSFTDKQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)[C@H](Cc3c[nH]nn3)NC(=O)c4ccc(NC(=O)c5ccc(cc5)C#N)cn4)cn2)C(=O)Nc6ccc(cc6)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)Oc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)[CH](Cc3c[nH]nn3)NC(=O)c4ccc(NC(=O)c5ccc(cc5)C#N)cn4)cn2)C(=O)Nc6ccc(cc6)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)Oc1c(ccc(c1O)C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)c3ccc(cn3)NC(=O)[C@H](Cc4c[nH]nn4)NC(=O)c5ccc(cn5)NC(=O)c6ccc(cc6)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)Oc1c(ccc(c1O)C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)c3ccc(cn3)NC(=O)C(Cc4c[nH]nn4)NC(=O)c5ccc(cn5)NC(=O)c6ccc(cc6)C#N |
