PRD_001166
Summary
| Name: | bicyclic peptide UK749 |
| Formula: | C71 H108 N25 O20 S3 |
| Fomular weight: | 1727.968 |
| Component type: | peptide-like |
| Polymer sequences: | GLN, CYS, TRP, ASP, ARG, GLY, CYS, GLU, ASN, ARG, LYS, CYS, ASN, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N~1~-[(7S,10S,13S,16R,19R,22R,28R,31R,34R,37R)-13,28-bis(3-{[amino(iminio)methyl]amino}propyl)-16-(2-amino-2-oxoethyl)-10-(4-ammoniobutyl)-19-(2-carboxyethyl)-31-(carboxymethyl)-7-{[(2R)-1,4-diamino-1,4-dioxobutan-2-yl]carbamoyl}-34-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33,36-decaoxo-5,39,44-trithia-8,11,14,17,20,23,26,29,32,35-decaazatricyclo[20.20.3.1~3,41~]hexatetraconta-1,3(46),41-trien-37-yl]-L-glutamamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)N)CC(=O)N)C3NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCC(=O)N)CSCc1cc(cc(c1)CSC2)CSC3)Cc5c4ccccc4nc5)CC(=O)O)CCCNC(=[NH2+])\N)CCC(=O)O)CC(=O)N)CCCNC(\N)=[NH2+])CCCC[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C71H105N25O20S3/c72-16-4-3-9-42-62(109)96-51(68(115)91-45(58(77)105)23-53(75)98)33-119-30-36-20-34-19-35(21-36)29-118-32-50(95-59(106)39(73)12-14-52(74)97)69(116)92-46(22-37-26-84-40-8-2-1-7-38(37)40)64(111)94-48(25-57(103)104)66(113)87-41(10-5-17-82-70(78)79)60(107)85-27-55(100)86-49(31-117-28-34)67(114)90-44(13-15-56(101)102)63(110)93-47(24-54(76)99)65(112)89-43(61(108)88-42)11-6-18-83-71(80)81/h1-2,7-8,19-21,26,39,41-51,84H,3-6,9-18,22-25,27-33,72-73H2,(H2,74,97)(H2,75,98)(H2,76,99)(H2,77,105)(H,85,107)(H,86,100)(H,87,113)(H,88,108)(H,89,112)(H,90,114)(H,91,115)(H,92,116)(H,93,110)(H,94,111)(H,95,106)(H,96,109)(H,101,102)(H,103,104)(H4,78,79,82)(H4,80,81,83)/p+3/t39-,41-,42+,43+,44-,45?,46-,47+,48?,49+,50+,51+/m1/s1 |
| InChIKey | InChI | 1.03 | RGEWLDCMTHNSPX-SRFZVRJYSA-Q |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSCc2cc3CSC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CSCc(c3)c2)C(=O)N[C@@H](CC(N)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCC(N)=O)C(=O)N[CH]1CSCc2cc3CSC[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC(N)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CSCc(c3)c2)C(=O)N[CH](CC(N)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]4CSCc5cc(cc(c5)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CCC(=O)O)CC(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])C(=O)N[C@@H](CC(=O)N)C(=O)N)CSC[C@@H](C(=O)N3)NC(=O)[C@H](CCC(=O)N)N)CCCNC(=[NH2+])N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC4CSCc5cc(cc(c5)CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)CCC(=O)O)CC(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])C(=O)NC(CC(=O)N)C(=O)N)CSCC(C(=O)N3)NC(=O)C(CCC(=O)N)N)CCCNC(=[NH2+])N)CC(=O)O |
