PRD_001189
Summary
| Name: | ATSP-7041 stapled-peptide |
| Formula: | C87 H124 N16 O22 |
| Fomular weight: | 1746.009 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LEU, THR, PHE, 0EH, GLU, TYR, TRP, ALA, GLN, 2JH, MK8, SER, ALA, ALA |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(2S,5R,8R,11S,14R,17R,20S,24E,32R)-32-[(N-acetyl-L-leucyl-L-threonyl-L-phenylalanyl)amino]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-5-(4-hydroxybenzyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotritriacont-24-en-20-yl]carbonyl}-L-seryl-L-alanyl-L-alanine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-14-(3-azanyl-3-oxidanylidene-propyl)-17-(cyclobutylmethyl)-2-(3-hydroxy-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-20-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)O)C)C)C(NC(=O)C2(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)C(O)C)Cc1ccccc1)(C)CCCCCCC=CCCC2)CCC(=O)O)Cc3ccc(O)cc3)Cc5c4ccccc4nc5)C)CCC(=O)N)CC6CCC6)C)CO |
| InChI | InChI | 1.03 | InChI=1S/C87H124N16O22/c1-48(2)41-63(93-53(7)106)78(117)101-71(52(6)105)82(121)98-66(42-54-25-18-17-19-26-54)81(120)103-86(8)39-22-15-13-11-10-12-14-16-23-40-87(9,85(125)100-68(47-104)79(118)91-49(3)72(111)92-51(5)83(122)123)102-80(119)65(43-55-27-24-28-55)96-74(113)61(35-37-69(88)108)94-73(112)50(4)90-76(115)67(45-57-46-89-60-30-21-20-29-59(57)60)97-77(116)64(44-56-31-33-58(107)34-32-56)95-75(114)62(99-84(86)124)36-38-70(109)110/h12,14,17-21,25-26,29-34,46,48-52,55,61-68,71,89,104-105,107H,10-11,13,15-16,22-24,27-28,35-45,47H2,1-9H3,(H2,88,108)(H,90,115)(H,91,118)(H,92,111)(H,93,106)(H,94,112)(H,95,114)(H,96,113)(H,97,116)(H,98,121)(H,99,124)(H,100,125)(H,101,117)(H,102,119)(H,103,120)(H,109,110)(H,122,123)/b14-12-/t49-,50+,51-,52-,61+,62+,63?,64-,65-,66-,67?,68+,71?,86-,87+/m1/s1 |
| InChIKey | InChI | 1.03 | DQIDCURUXOJVLF-XKXBPJFGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]2(C)CCCCCC\C=C\CCC[C@](C)(NC(=O)[C@H](CC3CCC3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CCC(O)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(C)=O)C(=O)N[CH]([CH](C)O)C(=O)N[CH](Cc1ccccc1)C(=O)N[C]2(C)CCCCCCC=CCCC[C](C)(NC(=O)[CH](CC3CCC3)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](C)NC(=O)[CH](Cc4c[nH]c5ccccc45)NC(=O)[CH](Cc6ccc(O)cc6)NC(=O)[CH](CCC(O)=O)NC2=O)C(=O)N[CH](CO)C(=O)N[CH](C)C(=O)N[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@](CCC/C=C/CCCCCC[C@@](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc2c[nH]c3c2cccc3)Cc4ccc(cc4)O)CCC(=O)O)(C)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)C)(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)CC6CCC6)CCC(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=O)NC(C(=O)NC(C(=O)NC(CCCC=CCCCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc2c[nH]c3c2cccc3)Cc4ccc(cc4)O)CCC(=O)O)(C)NC(=O)C(Cc5ccccc5)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C)(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)O)CC6CCC6)CCC(=O)N |
