PRD_001196
Summary
| Name: | iCAL36(Ac-K-3) peptide |
| Formula: | C55 H89 N16 O15 |
| Fomular weight: | 1214.393 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, ASN, SER, ARG, TRP, PRO, ALY, SER, ILE, ILE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | alanylasparaginylseryl-N~5~-[amino(iminio)methyl]ornithyl-L-tryptophyl-L-prolyl-N~6~-acetyl-L-lysyl-L-seryl-L-isoleucyl-L-isoleucine |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-5-[[(2S)-1-[(2S)-2-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-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)NC(C(=O)NC(C(=O)O)C(C)CC)C(C)CC)CO)CCCCNC(=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/C55H88N16O15/c1-7-28(3)43(52(83)70-44(54(85)86)29(4)8-2)69-50(81)40(27-73)67-47(78)35(17-11-12-20-60-31(6)74)64-51(82)41-19-14-22-71(41)53(84)38(23-32-25-62-34-16-10-9-15-33(32)34)66-46(77)36(18-13-21-61-55(58)59)63-49(80)39(26-72)68-48(79)37(24-42(57)75)65-45(76)30(5)56/h9-10,15-16,25,28-30,35-41,43-44,62,72-73H,7-8,11-14,17-24,26-27,56H2,1-6H3,(H2,57,75)(H,60,74)(H,63,80)(H,64,82)(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,81)(H,70,83)(H,85,86)(H4,58,59,61)/p+1/t28-,29+,30?,35+,36?,37?,38-,39?,40-,41-,43+,44-/m1/s1 |
| InChIKey | InChI | 1.03 | GFAUTZHDFATPQC-ZHIWDACSSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[C@@H](C)CC)C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCCNC(C)=O)NC(=O)[CH]1CCCN1C(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[CH](C)CC)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)C)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)NC(C(C)CC)C(=O)O)NC(=O)C(CO)NC(=O)C(CCCCNC(=O)C)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 |
