R7G
Summary
| Name: | 1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6 -dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid |
| Synonyms: | YU253434 |
| Formula: | C27 H28 N8 O12 S |
| Formal charge: | 0 |
| Formula weight: | 688.623 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{S})-2-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-oxidanylidene-propyl]-4-[2-[5,6-bis(oxidanyl)-1,3-bis(oxidanylidene)isoindol-2-yl]ethylcarbamoyl]-1,3-dihydropyrazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N(C(c2c1cc(c(c2)O)O)=O)CCNC(=O)C=3CN(NC=3C(O)=O)CC(C=O)NC(=O)\C(=N/OC(C)(C)C(O)=O)c4csc(n4)N |
| InChI | InChI | 1.03 | InChI=1S/C27H28N8O12S/c1-27(2,25(45)46)47-33-19(15-10-48-26(28)31-15)21(40)30-11(9-36)7-34-8-14(18(32-34)24(43)44)20(39)29-3-4-35-22(41)12-5-16(37)17(38)6-13(12)23(35)42/h5-6,9-11,32,37-38H,3-4,7-8H2,1-2H3,(H2,28,31)(H,29,39)(H,30,40)(H,43,44)(H,45,46)/b33-19-/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | AUDGPVZSFLGMAE-ZJIUGIBFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O\N=C(/C(=O)N[C@@H](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4csc(N)n4)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(ON=C(C(=O)N[CH](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4csc(N)n4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CN2CC(=C(N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc4C3=O)O)O)C=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(CN2CC(=C(N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc4C3=O)O)O)C=O |
