PRD_000939
Summary
| Name: | modified protein phyllopod peptide BI-117E1 |
| Formula: | C70 H131 N23 O16 S |
| Fomular weight: | 1582.999 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LYS, LEU, ARG, PRO, VAL, ABA, MET, VAL, ARG, PRO, THR, VAL, ARG |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-2-({N-acetyl-6-ammonionorleucyl-L-leucyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-prolyl-L-valyl}amino)butanoyl]-L-methionyl-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-prolyl-L-threonyl-L-valyl-N~5~-[amino(iminio)methyl]ornithine |
| 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,3R)-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-oxidanyl-1-oxidanylidene-butan-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-butan-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 |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=[NH2+])/N)C(C)C)C(O)C)CCC2)CCCNC(=[NH2+])\N)C(C)C)CCSC)CC)C(C)C)CCCNC(=[NH2+])\N)CC(C)C)C(NC(=O)C)CCCC[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C70H127N23O16S/c1-13-42(82-61(102)52(38(6)7)89-59(100)49-25-19-32-92(49)65(106)45(22-16-29-78-68(72)73)84-58(99)48(35-36(2)3)87-56(97)43(81-41(11)95)21-14-15-28-71)55(96)83-44(27-34-110-12)57(98)88-51(37(4)5)62(103)85-46(23-17-30-79-69(74)75)66(107)93-33-20-26-50(93)60(101)91-54(40(10)94)64(105)90-53(39(8)9)63(104)86-47(67(108)109)24-18-31-80-70(76)77/h36-40,42-54,94H,13-35,71H2,1-12H3,(H,81,95)(H,82,102)(H,83,96)(H,84,99)(H,85,103)(H,86,104)(H,87,97)(H,88,98)(H,89,100)(H,90,105)(H,91,101)(H,108,109)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/p+4/t40-,42-,43?,44+,45-,46?,47?,48?,49-,50?,51-,52+,53+,54-/m0/s1 |
| InChIKey | InChI | 1.03 | JWFPAMDCPPZUBJ-XIBKULQJSA-R |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[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(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]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](NC(=O)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(C)C)NC(=O)C(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]([CH](C)O)C(=O)N[CH](C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[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]([C@@H](C)O)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]2CCCN2C(=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(C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C |
