PRD_000942
Summary
| Name: | modified protein phyllopod peptide BI-117C3 |
| Formula: | C79 H137 N25 O16 S |
| Fomular weight: | 1725.156 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LYS, LEU, ARG, PRO, VAL, 23P, MET, VAL, ARG, PRO, TRP, VAL, ARG |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-6-azaniumyl-hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-(propanoylamino)propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C79H133N25O16S/c1-12-60(106)91-41-57(99-73(116)63(45(8)9)102-70(113)59-29-21-36-104(59)74(117)52(25-17-32-87-77(81)82)94-66(109)55(38-42(2)3)97-64(107)50(92-46(10)105)24-15-16-31-80)68(111)93-51(30-37-121-11)65(108)100-61(43(4)5)71(114)95-53(26-18-33-88-78(83)84)75(118)103-35-20-28-58(103)69(112)98-56(39-47-40-90-49-23-14-13-22-48(47)49)67(110)101-62(44(6)7)72(115)96-54(76(119)120)27-19-34-89-79(85)86/h13-14,22-23,40,42-45,50-59,61-63,90H,12,15-21,24-39,41,80H2,1-11H3,(H,91,106)(H,92,105)(H,93,111)(H,94,109)(H,95,114)(H,96,115)(H,97,107)(H,98,112)(H,99,116)(H,100,108)(H,101,110)(H,102,113)(H,119,120)(H4,81,82,87)(H4,83,84,88)(H4,85,86,89)/p+4 |
| InChIKey | InChI | 1.03 | HTLXVYFLFIQOJE-UHFFFAOYSA-R |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(C)=O)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)=O |
| SMILES | CACTVS | 3.370 | CCC(=O)NC[CH](NC(=O)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCC[NH3+])NC(C)=O)C(C)C)C(=O)N[CH](CCSC)C(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2CCC[CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(=O)NC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(=O)NCC(C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C(C(C)C)NC(=O)C4CCCN4C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C |
