PRD_000927
概要
| 名称: | bicyclic peptide UK18-D-Aba inhibitor of uPA |
| 組成式: | C79 H126 N27 O24 S3 |
| 化学式量: | 1934.207 |
| 分子種別: | peptide-like |
| ポリマー配列: | ALA, CYS, SER, ARG, TYR, GLU, VAL, ASP, CYS, ARG, GLY, ARG, DBB, SER, ALA, CYS, GLY, NH2 |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C79H123N27O24S3/c1-6-45-66(120)101-52(29-107)72(126)93-39(5)63(117)104-54(65(119)91-27-57(81)110)34-131-31-41-22-42-24-43(23-41)33-133-36-56(74(128)96-46(10-7-19-88-77(82)83)64(118)92-28-58(111)94-47(67(121)95-45)11-8-20-89-78(84)85)105-71(125)51(26-60(114)115)100-76(130)61(37(2)3)106-69(123)49(17-18-59(112)113)98-70(124)50(25-40-13-15-44(109)16-14-40)99-68(122)48(12-9-21-90-79(86)87)97-73(127)53(30-108)102-75(129)55(35-132-32-42)103-62(116)38(4)80/h13-16,22-24,37-39,45-56,61,107-109H,6-12,17-21,25-36,80H2,1-5H3,(H2,81,110)(H,91,119)(H,92,118)(H,93,126)(H,94,111)(H,95,121)(H,96,128)(H,97,127)(H,98,124)(H,99,122)(H,100,130)(H,101,120)(H,102,129)(H,103,116)(H,104,117)(H,105,125)(H,106,123)(H,112,113)(H,114,115)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/p+3 |
| InChIKey | InChI | 1.03 | AQJQKEFEGAQFNX-UHFFFAOYSA-Q |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O)C(=O)NCC(N)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N2)c3 |
| SMILES | CACTVS | 3.370 | CC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]2CSCc3cc(CSC[CH](NC(=O)[CH](C)NC(=O)[CH](CO)NC1=O)C(=O)NCC(N)=O)cc(CSC[CH](NC(=O)[CH](C)N)C(=O)N[CH](CO)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(=O)N2)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=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)N1)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)C)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1C(=O)NC(C(=O)NC(C(=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)N1)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)C)CO |
