PRD_001197
Summary
| Name: | iCAL36(Ac-K-1) peptide |
| Formula: | C53 H85 N16 O16 |
| Fomular weight: | 1202.34 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, ASN, SER, ARG, TRP, PRO, THR, SER, ALY, 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~-acetyl-L-lysyl-L-isoleucine |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-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)CCCCNC(=O)C)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/C53H84N16O16/c1-6-26(2)41(52(84)85)67-45(77)33(15-9-10-18-58-29(5)73)61-48(80)38(25-71)66-50(82)42(28(4)72)68-49(81)39-17-12-20-69(39)51(83)36(21-30-23-60-32-14-8-7-13-31(30)32)64-44(76)34(16-11-19-59-53(56)57)62-47(79)37(24-70)65-46(78)35(22-40(55)74)63-43(75)27(3)54/h7-8,13-14,23,26-28,33-39,41-42,60,70-72H,6,9-12,15-22,24-25,54H2,1-5H3,(H2,55,74)(H,58,73)(H,61,80)(H,62,79)(H,63,75)(H,64,76)(H,65,78)(H,66,82)(H,67,77)(H,68,81)(H,84,85)(H4,56,57,59)/p+1/t26-,27?,28-,33-,34+,35?,36+,37?,38+,39+,41+,42-/m0/s1 |
| InChIKey | InChI | 1.03 | VXKVACCQDLUIOC-BKPMMUTISA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(C)=O)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(C)=O)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)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)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 |
