PRD_000926
Summary
| Name: | bicyclic peptide UK18-D-Ser, uPA inhibitor |
| Formula: | C78 H124 N27 O25 S3 |
| Fomular weight: | 1936.18 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, CYS, SER, ARG, TYR, GLU, VAL, ASP, CYS, ARG, GLY, ARG, DSN, SER, ALA, CYS, GLY, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C78H121N27O25S3/c1-36(2)60-75(130)98-49(24-59(114)115)69(124)104-55-35-133-32-42-21-40(20-41(22-42)31-132-34-54(102-61(116)37(3)79)74(129)101-51(28-107)71(126)95-46(10-7-19-89-78(85)86)66(121)97-48(23-39-11-13-43(109)14-12-39)68(123)96-47(67(122)105-60)15-16-58(112)113)30-131-33-53(64(119)90-25-56(80)110)103-62(117)38(4)92-70(125)50(27-106)100-72(127)52(29-108)99-65(120)45(9-6-18-88-77(83)84)93-57(111)26-91-63(118)44(94-73(55)128)8-5-17-87-76(81)82/h11-14,20-22,36-38,44-55,60,106-109H,5-10,15-19,23-35,79H2,1-4H3,(H2,80,110)(H,90,119)(H,91,118)(H,92,125)(H,93,111)(H,94,128)(H,95,126)(H,96,123)(H,97,121)(H,98,130)(H,99,120)(H,100,127)(H,101,129)(H,102,116)(H,103,117)(H,104,124)(H,105,122)(H,112,113)(H,114,115)(H4,81,82,87)(H4,83,84,88)(H4,85,86,89)/p+3/t37?,38-,44-,45?,46+,47-,48+,49+,50+,51+,52-,53+,54+,55?,60+/m1/s1 |
| InChIKey | InChI | 1.03 | BSYMDNGIIZTCOZ-BAMATJAXSA-Q |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC(=O)[C@H](CSCc3cc4CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CSCc(c4)c3)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N |
| SMILES | CACTVS | 3.370 | CC(C)[CH]1NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CO)NC(=O)[CH](CSCc3cc4CSC[CH](NC(=O)[CH](C)NC(=O)[CH](CO)NC(=O)[CH](CO)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CSCc(c4)c3)NC(=O)[CH](CC(O)=O)NC1=O)C(=O)NCC(N)=O)NC(=O)[CH](C)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C(=O)N[C@@H](CSCc2cc3cc(c2)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSC3)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CO)CO)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(=O)O)C(C)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CO)NC(=O)[C@H](C)N)C(=O)NCC(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=O)NC(CSCc2cc3cc(c2)CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSC3)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CO)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(=O)O)C(C)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CO)NC(=O)C(C)N)C(=O)NCC(=O)N |
