PRD_001187
Summary
| Name: | pGly[807,811], a stapled myoA tail peptide |
| Formula: | C98 H177 N31 O23 S |
| Fomular weight: | 2189.713 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LYS, ASN, ILE, PRO, SER, LEU, LEU, ARG, NLE, GLN, ALA, HIS, NLE, ARG, LYS, LYS, MET, VAL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | [(5S)-5-acetamido-6-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-[[azaniumylidene(azanyl)methyl]amino]-1-oxidanylidene-pentan-2-yl]carbamoyl]-9-(3-azanyl-3-oxidanylidene-propyl)-3-(1H-imidazol-3-ium-4-ylmethyl)-6-methyl-2,5,8,11-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-5-[[azaniumylidene(azanyl)methyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-azanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-6-oxidanylidene-hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C98H171N31O23S/c1-12-56(8)78(128-92(147)72(49-76(103)133)125-81(136)60(113-58(10)131)30-19-22-39-99)95(150)129-44-27-35-74(129)94(149)126-73(51-130)93(148)124-70(47-54(4)5)90(145)123-69(46-53(2)3)89(144)119-66(34-26-43-110-98(106)107)87(142)114-61-28-17-15-13-14-16-18-29-62(118-91(146)71(48-59-50-108-52-111-59)122-79(134)57(9)112-80(135)67(120-84(61)139)36-37-75(102)132)82(137)117-65(33-25-42-109-97(104)105)86(141)116-63(31-20-23-40-100)83(138)115-64(32-21-24-41-101)85(140)121-68(38-45-153-11)88(143)127-77(55(6)7)96(151)152/h13-14,50,52-57,60-74,77-78,130H,12,15-49,51,99-101H2,1-11H3,(H2,102,132)(H2,103,133)(H,108,111)(H,112,135)(H,113,131)(H,114,142)(H,115,138)(H,116,141)(H,117,137)(H,118,146)(H,119,144)(H,120,139)(H,121,140)(H,122,134)(H,123,145)(H,124,148)(H,125,136)(H,126,149)(H,127,143)(H,128,147)(H,151,152)(H4,104,105,109)(H4,106,107,110)/p+6/b14-13-/t56-,57?,60-,61+,62+,63?,64+,65+,66+,67+,68+,69+,70+,71+,72?,73+,74+,77-,78+/m1/s1 |
| InChIKey | InChI | 1.03 | IWIGFZIBKOUBIG-JJLNRQNASA-T |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H]2CCC\C=C/CCC[C@H](NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCCC[NH3+])NC(C)=O)C(=O)N1CCC[CH]1C(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH]2CCCC=CCCC[CH](NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)[CH](C)NC(=O)[CH](CCC(N)=O)NC2=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCSC)C(=O)N[CH](C(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@H]2CCC/C=C\CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCC(=O)N)C)Cc3c[nH]c[nH+]3)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC2CCCC=CCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)N)C)Cc3c[nH]c[nH+]3)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C |
