VB6
Summary
| Name: | Zosurabalpin |
| Synonyms: | 4-{(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-[(1H-indol-3-yl)methyl]-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecin-17-yl}benzoic acid |
| Formula: | C43 H50 N8 O5 S |
| Formal charge: | 0 |
| Formula weight: | 790.973 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-[(1H-indol-3-yl)methyl]-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecin-17-yl}benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[(11~{S},14~{S},17~{S})-14-(4-azanylbutyl)-11-(3-azanylpropyl)-17-(1~{H}-indol-3-ylmethyl)-16-methyl-12,15,18-tris(oxidanylidene)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.0^{3,8}]pentacosa-1(25),3,5,7,21,23-hexaen-22-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)c1cccc2Sc3ncccc3CNC(CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc43)C(=O)NCc12 |
| InChI | InChI | 1.06 | InChI=1S/C43H50N8O5S/c1-51-37(23-30-25-47-34-12-3-2-10-32(30)34)40(53)49-26-33-31(27-16-18-28(19-17-27)43(55)56)11-6-15-38(33)57-41-29(9-8-22-46-41)24-48-35(14-7-21-45)39(52)50-36(42(51)54)13-4-5-20-44/h2-3,6,8-12,15-19,22,25,35-37,47-48H,4-5,7,13-14,20-21,23-24,26,44-45H2,1H3,(H,49,53)(H,50,52)(H,55,56)/t35-,36-,37-/m0/s1 |
| InChIKey | InChI | 1.06 | NJFUXFYUHIHHOJ-FSEITFBQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O)cccc4c6ccc(cc6)C(O)=O |
| SMILES | CACTVS | 3.385 | CN1[CH](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[CH](CCCCN)C1=O)cccc4c6ccc(cc6)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1[C@H](C(=O)NCc2c(cccc2Sc3c(cccn3)CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)c4ccc(cc4)C(=O)O)Cc5c[nH]c6c5cccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(C(=O)NCc2c(cccc2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CCCCN)CCCN)c4ccc(cc4)C(=O)O)Cc5c[nH]c6c5cccc6 |
