PRD_001225
Summary
| Name: | bicyclic peptide UK604 (bicyclic 2) |
| Formula: | C56 H96 N23 O16 S4 |
| Fomular weight: | 1475.766 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, 81R, 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~-{[(1R,6S,9S,12S,15R,18R,21R,27S,33S,36R)-9,27-bis(3-{[amino(iminio)methyl]amino}propyl)-15-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-36-(glycylamino)-12-(1H-imidazol-3-ium-4-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decaazabicyclo[19.16.3]tetracont-6-yl]carbonyl}-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | [[3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-9-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-36-(2-azanylethanoylamino)-6-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-15-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-hydroxy-3-oxopropyl)-12-(1H-imidazol-3-ium-4-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decakis(oxidanylidene)-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1NC(=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)39-23-97-96-22-29-16-36(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(24-98-99-29)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/t29-,30+,31+,32-,33+,34+,35+,36-,37+,38+,39-/m1/s1 |
| InChIKey | InChI | 1.03 | WWJUSLCOQJZKFG-KMKHBILESA-Q |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H]2C[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CSS2)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]1CSSC[CH]2C[CH](NC(=O)CN)C(=O)N[CH](CC(C)C)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](CSS2)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]2CSS[C@H](C[C@@H](C(=O)N1)NC(=O)CN)CSSC[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)NC2CSSC(CC(C(=O)N1)NC(=O)CN)CSSCC(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 |
