PRD_001192
Summary
| Name: | iCAL36(TFA-K-1) peptide |
| Formula: | C53 H82 F3 N16 O16 |
| Fomular weight: | 1256.311 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, ASN, SER, ARG, TRP, PRO, THR, SER, FAK, ILE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | alanylasparaginylseryl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-tryptophyl-L-prolyl-L-threonyl-L-seryl-N~6~-(trifluoroacetyl)-L-lysyl-L-isoleucine |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4S)-4-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-6-[2,2,2-tris(fluoranyl)ethanoylamino]hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)CC)CCCCNC(=O)C(F)(F)F)CO)C(O)C)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(=O)N)CO)CCCNC(=[NH2+])\N)Cc2c1ccccc1nc2)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C53H81F3N16O16/c1-5-25(2)39(50(86)87)70-43(79)31(14-8-9-17-61-51(88)53(54,55)56)64-46(82)36(24-74)69-48(84)40(27(4)75)71-47(83)37-16-11-19-72(37)49(85)34(20-28-22-63-30-13-7-6-12-29(28)30)67-42(78)32(15-10-18-62-52(59)60)65-45(81)35(23-73)68-44(80)33(21-38(58)76)66-41(77)26(3)57/h6-7,12-13,22,25-27,31-37,39-40,63,73-75H,5,8-11,14-21,23-24,57H2,1-4H3,(H2,58,76)(H,61,88)(H,64,82)(H,65,81)(H,66,77)(H,67,78)(H,68,80)(H,69,84)(H,70,79)(H,71,83)(H,86,87)(H4,59,60,62)/p+1/t25-,26?,27-,31-,32-,33?,34+,35?,36+,37+,39+,40-/m0/s1 |
| InChIKey | InChI | 1.03 | KUWZHIPZPKAKCM-PFNDDHRASA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[C@@H](C)O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](CCCCNC(=O)C(F)(F)F)NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[CH](C)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)O)NC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C1CCCN1C(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)N |
