LN3
Summary
| Name: | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[12-[[4-[[5-(4-carboxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxidanylidene-butanoyl]-(2-hydroxy-2-oxoethyl)amino]dodecanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]butanedioic acid |
| Formula: | C40 H52 N6 O17 S |
| Formal charge: | 0 |
| Formula weight: | 920.936 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[12-[[4-[[5-(4-carboxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxidanylidene-butanoyl]-(2-hydroxy-2-oxoethyl)amino]dodecanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H52N6O17S/c47-29(42-25(18-32(50)51)36(58)43-26(19-33(52)53)37(59)44-27(39(62)63)20-34(54)55)10-8-6-4-2-1-3-5-7-9-17-46(22-35(56)57)31(49)16-15-30(48)45-40-41-21-28(64-40)23-11-13-24(14-12-23)38(60)61/h11-14,21,25-27H,1-10,15-20,22H2,(H,42,47)(H,43,58)(H,44,59)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,60,61)(H,62,63)(H,41,45,48)/t25-,26-,27-/m0/s1 |
| InChIKey | InChI | 1.06 | GSTABKNLIUJVNF-QKDODKLFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCCCCCCCCCCN(CC(O)=O)C(=O)CCC(=O)Nc1sc(cn1)c2ccc(cc2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)CCCCCCCCCCCN(CC(O)=O)C(=O)CCC(=O)Nc1sc(cn1)c2ccc(cc2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2cnc(s2)NC(=O)CCC(=O)N(CCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)CC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2cnc(s2)NC(=O)CCC(=O)N(CCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)CC(=O)O)C(=O)O |
