PRD_001167
Summary
| Name: | bicyclic peptide UK811 |
| Formula: | C74 H119 N26 O22 S3 |
| Fomular weight: | 1821.093 |
| Component type: | peptide-like |
| Polymer sequences: | LEU, CYS, SER, ASP, ARG, GLY, CYS, GLU, ASN, ARG, TRP, CYS, LYS, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 6-ammonio-N~2~-{[(9S,12S,15S,18R,21R,24S,30S,33R,36R,39R)-15,30-bis(3-{[amino(iminio)methyl]amino}propyl)-18-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-33-(carboxymethyl)-36-(hydroxymethyl)-12-(1H-indol-3-ylmethyl)-39-(L-leucylamino)-4,11,14,17,20,23,26,29,32,35,38,44,47-tridecaoxo-7,41,50-trithia-1,3,10,13,16,19,22,25,28,31,34,37,45-tridecaazatricyclo[22.22.5.1~3,45~]dopentacont-9-yl]carbonyl}-L-norleucinamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(C(=O)NC(C(=O)NC(C(=O)N)CCCC[NH3+])CSCCC(=O)N2CN3C(=O)CCSCC(NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCNC(\N)=[NH2+])CC(=O)N)CCC(=O)O)CSCCC(=O)N(C2)C3)CCCNC(\N)=[NH2+])CC(=O)O)CO)Cc5c4ccccc4nc5 |
| InChI | InChI | 1.03 | InChI=1S/C74H116N26O22S3/c1-38(2)25-41(76)62(112)96-52-33-124-23-17-57(105)99-35-98-36-100(37-99)58(106)18-24-125-34-53(71(121)88-43(61(78)111)11-5-6-19-75)97-66(116)47(26-39-29-85-42-10-4-3-9-40(39)42)92-64(114)45(13-8-21-84-74(81)82)90-67(117)48(27-54(77)102)93-65(115)46(14-15-59(107)108)91-70(120)51(32-123-22-16-56(98)104)87-55(103)30-86-63(113)44(12-7-20-83-73(79)80)89-68(118)49(28-60(109)110)94-69(119)50(31-101)95-72(52)122/h3-4,9-10,29,38,41,43-53,85,101H,5-8,11-28,30-37,75-76H2,1-2H3,(H2,77,102)(H2,78,111)(H,86,113)(H,87,103)(H,88,121)(H,89,118)(H,90,117)(H,91,120)(H,92,114)(H,93,115)(H,94,119)(H,95,122)(H,96,112)(H,97,116)(H,107,108)(H,109,110)(H4,79,80,83)(H4,81,82,84)/p+3/t41-,43-,44-,45-,46?,47-,48-,49-,50+,51-,52-,53-/m0/s1 |
| InChIKey | InChI | 1.03 | BZUGHSHPJNOJOF-OPJHTBAHSA-Q |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N)C(=O)N[C@H]1CSCCC(=O)[N@]2C[N@@]3C[N@@](C2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSCCC3=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCC[NH3+])C(N)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N)C(=O)N[CH]1CSCCC(=O)[N]2C[N]3C[N](C2)C(=O)CCSC[CH](NC(=O)[CH](Cc4c[nH]c5ccccc45)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CSCCC3=O)NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(O)=O)NC(=O)[CH](CO)NC1=O)C(=O)N[CH](CCCC[NH3+])C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSCCC3=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC(=O)O)CCCNC(=[NH2+])N)CCC(=O)O)CC(=O)N)CCCNC(=[NH2+])N)Cc4c[nH]c5c4cccc5)C(=O)N[C@@H](CCCC[NH3+])C(=O)N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC1CSCCC(=O)N2CN3CN(C2)C(=O)CCSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSCCC3=O)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CC(=O)O)CCCNC(=[NH2+])N)CCC(=O)O)CC(=O)N)CCCNC(=[NH2+])N)Cc4c[nH]c5c4cccc5)C(=O)NC(CCCC[NH3+])C(=O)N)N |
