PRD_002397
Summary
| Name: | |
| Formula: | C41 H72 N14 O10 S |
| Fomular weight: | 953.163 |
| Component type: | peptide-like |
| Polymer sequences: | DAR, DAR, LEU, DCY, PRO, VAL, 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]-24-(3-hydroxy-3-oxopropyl)-15-(2-methylpropyl)-2,5,11,14,17,20,23,26-octakis(oxidanylidene)-3-propan-2-yl-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/C41H70N14O10S/c1-21(2)19-26-35(61)52-27(20-66)38(64)54-17-7-12-29(54)37(63)53-31(22(3)4)39(65)55-18-8-11-28(55)36(62)50-25(13-14-30(56)57)34(60)49-23(9-5-15-46-40(42)43)32(58)48-24(33(59)51-26)10-6-16-47-41(44)45/h21-29,31,66H,5-20H2,1-4H3,(H,48,58)(H,49,60)(H,50,62)(H,51,59)(H,52,61)(H,53,63)(H,56,57)(H4,42,43,46)(H4,44,45,47)/p+2/t23-,24-,25+,26+,27-,28+,29+,31+/m1/s1 |
| InChIKey | InChI | 1.06 | VMBOYKBZYQWMQZ-FUAOVUQBSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CS)NC1=O)C(C)C |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH]2CCCN2C(=O)[CH](NC(=O)[CH]3CCCN3C(=O)[CH](CS)NC1=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)O)C(C)C)CS |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)O)C(C)C)CS |
