PRD_001194
Summary
| Name: | iCAL36(Ac-K-5) peptide |
| Formula: | C48 H86 N15 O16 |
| Fomular weight: | 1129.287 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, ASN, SER, ARG, ALY, PRO, THR, SER, ILE, ILE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | L-alanyl-L-asparaginyl-L-seryl-N~5~-[amino(iminio)methyl]-L-ornithyl-N~6~-acetyl-L-lysyl-L-prolyl-L-threonyl-L-seryl-L-isoleucyl-L-isoleucine |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-5-[[(2S)-6-acetamido-1-[(2S)-2-[[(2S,3R)-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]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-hexan-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)C(O)C)C1N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(=O)N)CO)CCCNC(=[NH2+])\N)CCCCNC(=O)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C48H85N15O16/c1-8-23(3)35(44(75)61-36(47(78)79)24(4)9-2)60-42(73)32(22-65)59-45(76)37(26(6)66)62-43(74)33-16-13-19-63(33)46(77)29(14-10-11-17-53-27(7)67)56-39(70)28(15-12-18-54-48(51)52)55-41(72)31(21-64)58-40(71)30(20-34(50)68)57-38(69)25(5)49/h23-26,28-33,35-37,64-66H,8-22,49H2,1-7H3,(H2,50,68)(H,53,67)(H,55,72)(H,56,70)(H,57,69)(H,58,71)(H,59,76)(H,60,73)(H,61,75)(H,62,74)(H,78,79)(H4,51,52,54)/p+1/t23-,24-,25?,26-,28-,29+,30-,31+,32+,33+,35-,36+,37-/m0/s1 |
| InChIKey | InChI | 1.03 | BCKVJWSKIURLOY-CSABJOGWSA-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](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)[C@@H](C)O)[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](NC(=O)[CH]1CCCN1C(=O)[CH](CCCCNC(C)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(=O)[CH](C)N)[CH](C)O)[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]([C@@H](C)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)C)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(C(C)O)NC(=O)C1CCCN1C(=O)C(CCCCNC(=O)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)N |
