PRD_001185
Summary
| Name: | CONANTOKIN BK-B |
| Formula: | C46 H64 N10 O25 |
| Fomular weight: | 1157.052 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, GLU, CGU, CGU, TYR, SER, CGU, ALA, ILE, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | glycyl-L-alpha-glutamyl-4-carboxy-L-alpha-glutamyl-4-carboxy-L-alpha-glutamyl-L-tyrosyl-L-seryl-4-carboxy-L-alpha-glutamyl-L-alanyl-L-isoleucinamide |
| OpenEye OEToolkits | 1.7.6 | 2-[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-carboxy-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-carboxy-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-oxidanylidene-propyl]propanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CCC(=O)O)CC(C(=O)O)C(=O)O)CC(C(=O)O)C(=O)O)Cc1ccc(O)cc1)CO)CC(C(=O)O)C(=O)O)C)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C46H64N10O25/c1-4-17(2)32(33(48)62)56-34(63)18(3)49-36(65)26(12-21(41(70)71)42(72)73)54-40(69)29(16-57)55-37(66)25(11-19-5-7-20(58)8-6-19)51-38(67)28(14-23(45(78)79)46(80)81)53-39(68)27(13-22(43(74)75)44(76)77)52-35(64)24(9-10-31(60)61)50-30(59)15-47/h5-8,17-18,21-29,32,57-58H,4,9-16,47H2,1-3H3,(H2,48,62)(H,49,65)(H,50,59)(H,51,67)(H,52,64)(H,53,68)(H,54,69)(H,55,66)(H,56,63)(H,60,61)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/t17-,18-,24-,25-,26-,27-,28-,29-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | OOSFMKIWBZGLJX-AWVAHHQISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C(O)=O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(O)=O)C(O)=O)NC(=O)[C@H](CC(C(O)=O)C(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CN)C(N)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)[CH](CC(C(O)=O)C(O)=O)NC(=O)[CH](CO)NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CC(C(O)=O)C(O)=O)NC(=O)[CH](CC(C(O)=O)C(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CN)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)N)NC(=O)C(C)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CO)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CN |
