JA7
Summary
| Name: | 5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid |
| Formula: | C29 H29 N3 O9 S2 |
| Formal charge: | 0 |
| Formula weight: | 627.685 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid |
| OpenEye OEToolkits | 2.0.6 | 5-[2-[(1~{R})-2-[2-hydroxy-2-oxoethyl(thiophen-2-ylmethyl)amino]-2-oxidanylidene-1-[(2-oxidanylidene-1~{H}-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(S(NC(c1c(cccc1)OCCCCC(O)=O)C(N(Cc2cccs2)CC(O)=O)=O)(=O)=O)ccc4NC(=O)C=Cc4c3 |
| InChI | InChI | 1.03 | InChI=1S/C29H29N3O9S2/c33-25-13-10-19-16-21(11-12-23(19)30-25)43(39,40)31-28(29(38)32(18-27(36)37)17-20-6-5-15-42-20)22-7-1-2-8-24(22)41-14-4-3-9-26(34)35/h1-2,5-8,10-13,15-16,28,31H,3-4,9,14,17-18H2,(H,30,33)(H,34,35)(H,36,37)/t28-/m1/s1 |
| InChIKey | InChI | 1.03 | VMCJXXUCJJAXMA-MUUNZHRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCOc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCOc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC(=O)O |
