J96
Summary
| Name: | N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid |
| Formula: | C59 H99 N7 O24 S |
| Formal charge: | 0 |
| Formula weight: | 1322.515 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-6-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phenyl]ethanoylamino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Cc3ccccc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C59H99N7O24S/c67-51(11-4-3-10-50-55-48(44-91-50)65-59(77)66-55)61-16-19-79-22-24-81-26-28-83-30-32-85-34-36-87-38-40-89-42-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-18-14-52(68)62-17-20-90-49-9-2-1-7-45(49)43-53(69)60-15-6-5-8-46(56(72)73)63-58(76)64-47(57(74)75)12-13-54(70)71/h1-2,7,9,46-48,50,55H,3-6,8,10-44H2,(H,60,69)(H,61,67)(H,62,68)(H,70,71)(H,72,73)(H,74,75)(H2,63,64,76)(H2,65,66,77)/t46-,47-,48-,50-,55-/m0/s1 |
| InChIKey | InChI | 1.03 | GKXYXVKHEPOANF-KCKUEOPDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)CC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3 |
