PRD_001223
Summary
| Name: | bicyclic peptide UK602 (bicyclic 1) |
| Formula: | C56 H96 N23 O16 S4 |
| Fomular weight: | 1475.766 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, 81S, LEU, GLY, ARG, GLY, CYS, GLU, ASN, HIS, ARG, CYS, LEU, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{[(1S,5S,8R,11R,14R,17R,20S,26R,32R,35S)-8,26-bis(3-{[amino(iminio)methyl]amino}propyl)-14-(2-amino-2-oxoethyl)-17-(2-carboxyethyl)-35-(glycylamino)-11-(1H-imidazol-3-ium-4-ylmethyl)-32-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34-decaoxo-2,3,38,39-tetrathia-6,9,12,15,18,21,24,27,30,33-decaazabicyclo[18.16.4]tetracont-5-yl]carbonyl}-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | [[3-[(1S,5R,8S,11S,14S,17S,20R,26S,32S,35S)-8-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-35-(2-azanylethanoylamino)-5-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-14-(2-azanyl-2-oxidanylidene-ethyl)-17-(3-hydroxy-3-oxopropyl)-11-(1H-imidazol-3-ium-4-ylmethyl)-32-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34-decakis(oxidanylidene)-2,3,38,39-tetrathia-6,9,12,15,18,21,24,27,30,33-decazabicyclo[18.16.4]tetracontan-26-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CN)CC(SSC1)CSSC2)CC(C)C)CCCNC(=[NH2+])\N)CCC(=O)O)CC(=O)N)Cc3[nH+]cnc3)CCCNC(=[NH2+])\N)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C56H93N23O16S4/c1-26(2)13-33(45(59)86)75-54(95)39-24-98-99-29-16-36(71-41(81)18-57)51(92)76-34(14-27(3)4)47(88)68-20-42(82)70-30(7-5-11-65-55(60)61)46(87)67-21-43(83)72-38(23-97-96-22-29)53(94)74-32(9-10-44(84)85)49(90)78-37(17-40(58)80)52(93)77-35(15-28-19-64-25-69-28)50(91)73-31(48(89)79-39)8-6-12-66-56(62)63/h19,25-27,29-39H,5-18,20-24,57H2,1-4H3,(H2,58,80)(H2,59,86)(H,64,69)(H,67,87)(H,68,88)(H,70,82)(H,71,81)(H,72,83)(H,73,91)(H,74,94)(H,75,95)(H,76,92)(H,77,93)(H,78,90)(H,79,89)(H,84,85)(H4,60,61,65)(H4,62,63,66)/p+3 |
| InChIKey | InChI | 1.03 | BFCFGFXASCWFLE-UHFFFAOYSA-Q |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H]1CSS[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2)NC(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1)C(N)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH]1CSS[CH]2CSSC[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH](C2)NC(=O)CN)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC(N)=O)C(=O)N[CH](Cc3c[nH]c[nH+]3)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N1)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@H](C[C@@H](C(=O)N1)NC(=O)CN)SSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCC(=O)O)CC(=O)N)Cc3c[nH]c[nH+]3)CCCNC(=[NH2+])N)C(=O)N[C@@H](CC(C)C)C(=O)N)CCCNC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC2CSSCC(CC(C(=O)N1)NC(=O)CN)SSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)O)CC(=O)N)Cc3c[nH]c[nH+]3)CCCNC(=[NH2+])N)C(=O)NC(CC(C)C)C(=O)N)CCCNC(=[NH2+])N |
