PRD_002231
Summary
| Name: | N~2~-{(4R,7S,10R,13R,16R,19S,24R)-19,24-diamino-16-(3-{[amino(iminio)methyl]amino}propyl)-7-(4-azaniumylbutyl)-10-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18,23-hexaoxo-1,2-dithia-5,8,11,14,17,22-hexaazacyclopentacosane-4-carbonyl}-L-leucinamide |
| Formula: | C43 H73 N15 O9 S2 |
| Fomular weight: | 1008.265 |
| Component type: | peptide-like |
| Polymer sequences: | CYS, DAB, ARG, TRP, THR, LYS, CYS, LEU, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{(4R,7S,10R,13R,16R,19S,24R)-19,24-diamino-16-(3-{[amino(iminio)methyl]amino}propyl)-7-(4-azaniumylbutyl)-10-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18,23-hexaoxo-1,2-dithia-5,8,11,14,17,22-hexaazacyclopentacosane-4-carbonyl}-L-leucinamide |
| OpenEye OEToolkits | 2.0.4 | [[3-[(4~{R},7~{S},10~{S},13~{S},16~{S},19~{S},24~{R})-7-(4-azaniumylbutyl)-19,24-bis(azanyl)-4-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-13-(1~{H}-indol-3-ylmethyl)-10-[(1~{R})-1-oxidanylethyl]-6,9,12,15,18,23-hexakis(oxidanylidene)-1,2-dithia-5,8,11,14,17,22-hexazacyclopentacos-16-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC1C(=O)NCCC(N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CSSC1)CCCC[NH3+])C(O)C)Cc2cnc3c2cccc3)CCCN/C(N)=[NH2+] |
| InChI | InChI | 1.06 | InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(18-24-19-52-28-10-5-4-9-25(24)28)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,19,22-23,26-27,29-34,52,59H,6-8,11-18,20-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/p+2/t23-,26+,27+,29+,30+,31+,32+,33+,34+/m1/s1 |
| InChIKey | InChI | 1.06 | OWJAQFRIWOJWLL-RAGYCJPVSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1)C(N)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH]1CSSC[CH](N)C(=O)NCC[CH](N)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH]([CH](C)O)C(=O)N[CH](CCCC[NH3+])C(=O)N1)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc2c[nH]c3c2cccc3)CCCNC(=[NH2+])N)N)N)C(=O)N[C@@H](CC(C)C)C(=O)N)CCCC[NH3+])O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)N)NC(=O)C1CSSCC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])C(C)O)Cc2c[nH]c3c2cccc3)CCCNC(=[NH2+])N)N)N |
