PRD_001226
Summary
| Name: | bicyclic peptide UK607 (bicyclic) |
| Formula: | C64 H110 N25 O18 S4 |
| Fomular weight: | 1645.975 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, 823, ALA, 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~-{[(8R,11R,14S,17R,20R,23R,29S,35R,38S,41R)-11,29-bis(3-{[amino(iminio)methyl]amino}propyl)-17-(2-amino-2-oxoethyl)-20-(2-carboxyethyl)-41-(glycylamino)-14-(1H-imidazol-3-ium-4-ylmethyl)-38-methyl-35-(2-methylpropyl)-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxo-5,6,47,48-tetrathia-1,9,12,15,18,21,24,27,30,33,36,39-dodecaazabicyclo[21.20.6]nonatetracont-8-yl]carbonyl}-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | [[3-[(8R,11S,14S,17S,20S,23R,29S,35S,38S,41S)-11-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-41-(2-azanylethanoylamino)-8-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-17-(2-azanyl-2-oxidanylidene-ethyl)-20-(3-hydroxy-3-oxopropyl)-14-(1H-imidazol-3-ium-4-ylmethyl)-38-methyl-35-(2-methylpropyl)-10,13,16,19,22,25,28,31,34,37,40,43-dodecakis(oxidanylidene)-5,6,47,48-tetrathia-1,9,12,15,18,21,24,27,30,33,36,39-dodecazabicyclo[21.20.6]nonatetracontan-29-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N2CCCSSCC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)C1)C)CC(C)C)CCCNC(\N)=[NH2+])CSSCCC2)CCC(=O)O)CC(=O)N)Cc3[nH+]cnc3)CCCNC(\N)=[NH2+] |
| InChI | InChI | 1.03 | InChI=1S/C64H107N25O18S4/c1-32(2)20-39(52(67)97)84-62(107)45-30-111-109-19-9-17-89-16-8-18-108-110-29-44(61(106)83-38(12-13-51(95)96)57(102)87-42(23-46(66)90)60(105)86-41(22-35-26-72-31-77-35)59(104)82-37(56(101)88-45)11-7-15-74-64(70)71)81-49(93)28-75-54(99)36(10-6-14-73-63(68)69)79-48(92)27-76-55(100)40(21-33(3)4)85-53(98)34(5)78-58(103)43(24-50(89)94)80-47(91)25-65/h26,31-34,36-45H,6-25,27-30,65H2,1-5H3,(H2,66,90)(H2,67,97)(H,72,77)(H,75,99)(H,76,100)(H,78,103)(H,79,92)(H,80,91)(H,81,93)(H,82,104)(H,83,106)(H,84,107)(H,85,98)(H,86,105)(H,87,102)(H,88,101)(H,95,96)(H4,68,69,73)(H4,70,71,74)/p+3/t34-,36-,37+,38+,39-,40+,41-,42+,43+,44-,45-/m0/s1 |
| InChIKey | InChI | 1.03 | YQKZXTAGNHFMOW-YBSKTRETSA-Q |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H]1CSSCCC[N@]2CCCSSC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC2=O)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]1CSSCCC[N]2CCCSSC[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](CC2=O)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 | C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSCCCN(CCCSSC[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)C(=O)C[C@@H](C(=O)N1)NC(=O)CN)CCCNC(=[NH2+])N)CC(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC2CSSCCCN(CCCSSCC(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)C(=O)CC(C(=O)N1)NC(=O)CN)CCCNC(=[NH2+])N)CC(C)C |
