PRD_002398
Summary
| Name: | |
| Formula: | C42 H74 N14 O10 S |
| Fomular weight: | 967.19 |
| Component type: | peptide-like |
| Polymer sequences: | DAR, DAR, LEU, DCY, PRO, ILE, PRO, GLU |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[3-[(3~{S},6~{S},12~{S},15~{S},18~{R},21~{R},24~{S},27~{S})-18-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-3-[(2~{S})-butan-2-yl]-24-(3-hydroxy-3-oxopropyl)-15-(2-methylpropyl)-2,5,11,14,17,20,23,26-octakis(oxidanylidene)-12-(sulfanylmethyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.0^{6,10}]triacontan-21-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C42H72N14O10S/c1-5-23(4)32-40(66)56-19-9-12-29(56)37(63)51-26(14-15-31(57)58)35(61)50-24(10-6-16-47-41(43)44)33(59)49-25(11-7-17-48-42(45)46)34(60)52-27(20-22(2)3)36(62)53-28(21-67)39(65)55-18-8-13-30(55)38(64)54-32/h22-30,32,67H,5-21H2,1-4H3,(H,49,59)(H,50,61)(H,51,63)(H,52,60)(H,53,62)(H,54,64)(H,57,58)(H4,43,44,47)(H4,45,46,48)/p+2/t23-,24+,25+,26-,27-,28+,29-,30-,32-/m0/s1 |
| InChIKey | InChI | 1.06 | RZTWKGFMKRZKKP-FUESSEIASA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C1=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](CS)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH]3CCCN3C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=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)N3CCC[C@H]3C(=O)N1)CS)CC(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)CS)CC(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)O |
