PRD_001191
Summary
| Name: | iCAL36(BRB-K-1) peptide |
| Formula: | C58 H86 Br N16 O16 |
| Fomular weight: | 1343.305 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, ASN, SER, ARG, TRP, PRO, THR, SER, 2KP, 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-L-threonyl-L-seryl-N~6~-(4-bromobenzoyl)-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)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-[(4-bromophenyl)carbonylamino]-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]-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)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)C(O)C)CO)CCCCNC(=O)c4ccc(Br)cc4)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C58H85BrN16O16/c1-5-29(2)45(57(90)91)73-50(83)37(14-8-9-21-64-48(81)32-17-19-34(59)20-18-32)67-53(86)42(28-77)72-55(88)46(31(4)78)74-54(87)43-16-11-23-75(43)56(89)40(24-33-26-66-36-13-7-6-12-35(33)36)70-49(82)38(15-10-22-65-58(62)63)68-52(85)41(27-76)71-51(84)39(25-44(61)79)69-47(80)30(3)60/h6-7,12-13,17-20,26,29-31,37-43,45-46,66,76-78H,5,8-11,14-16,21-25,27-28,60H2,1-4H3,(H2,61,79)(H,64,81)(H,67,86)(H,68,85)(H,69,80)(H,70,82)(H,71,84)(H,72,88)(H,73,83)(H,74,87)(H,90,91)(H4,62,63,65)/p+1/t29-,30?,31-,37-,38?,39?,40+,41?,42+,43+,45+,46-/m0/s1 |
| InChIKey | InChI | 1.03 | HLWIYGJOVWQZLR-NSZOGRDUSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(Br)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C(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)c1ccc(Br)cc1)NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)C(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)c1ccc(cc1)Br)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4c3cccc4)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)c1ccc(cc1)Br)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)N |
