PRD_001216
Summary
| Name: | Somatostatin-14 |
| Formula: | C76 H108 N18 O19 S2 |
| Fomular weight: | 1641.91 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, GLY, CYS, LYS, ASN, PHE, PHE, TRP, LYS, THR, PHE, THR, SER, CYS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 4-[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19-(4-azaniumylbutyl)-31-(2-azanyl-2-oxidanylidene-ethyl)-37-[2-[[(2S)-2-azanylpropanoyl]amino]ethanoylamino]-4-carboxy-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-10,16-bis[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33,36-undecakis(oxidanylidene)-13,25,28-tris(phenylmethyl)-1$l^{3},2$l^{3}-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-34-yl]butylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C76H106N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97,114-115H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/p+2/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1 |
| InChIKey | InChI | 1.03 | AOXJNRRXHYVFML-ATOGVRKGSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N)C(=O)NCC(=O)N[C@H]1C[SH][SH]C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC1=O)[C@@H](C)O)[C@@H](C)O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N)C(=O)NCC(=O)N[CH]1C[SH][SH]C[CH](NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5ccccc5)NC(=O)[CH](Cc6ccccc6)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCCC[NH3+])NC1=O)[CH](C)O)[CH](C)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C[SH][SH]C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])Cc2c[nH]c3c2cccc3)Cc4ccccc4)Cc5ccccc5)CC(=O)N)CCCC[NH3+])NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)Cc6ccccc6)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C[SH][SH]CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])Cc2c[nH]c3c2cccc3)Cc4ccccc4)Cc5ccccc5)CC(=O)N)CCCC[NH3+])NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)Cc6ccccc6)O |
