PRD_002312
Summary
| Name: | (GZJ)VDINNN(CY3) Cyclic peptide inhibitor |
| Formula: | C36 H58 N12 O14 S |
| Fomular weight: | 914.983 |
| Component type: | peptide-like |
| Polymer sequences: | GZJ, VAL, ASP, ILE, ASN, ASN, ASN, CY3 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(3~{R},6~{S},9~{S},12~{S},15~{S},18~{S},21~{S},24~{S})-24-acetamido-3-aminocarbonyl-6,9,12-tris(2-azanyl-2-oxidanylidene-ethyl)-15-[(2~{S})-butan-2-yl]-5,8,11,14,17,20,23-heptakis(oxidanylidene)-21-propan-2-yl-1-thia-4,7,10,13,16,19,22-heptazacyclohexacos-18-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H58N12O14S/c1-6-15(4)28-36(62)44-20(11-25(39)52)32(58)42-18(9-23(37)50)31(57)43-19(10-24(38)51)33(59)46-22(29(40)55)13-63-8-7-17(41-16(5)49)30(56)47-27(14(2)3)35(61)45-21(12-26(53)54)34(60)48-28/h14-15,17-22,27-28H,6-13H2,1-5H3,(H2,37,50)(H2,38,51)(H2,39,52)(H2,40,55)(H,41,49)(H,42,58)(H,43,57)(H,44,62)(H,45,61)(H,46,59)(H,47,56)(H,48,60)(H,53,54)/t15-,17-,18-,19-,20-,21-,22-,27-,28-/m0/s1 |
| InChIKey | InChI | 1.06 | PLCYPXZQPNOLRZ-JUICMXHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(N)=O)NC(C)=O)C(C)C |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH](CC(O)=O)NC(=O)[CH](NC(=O)[CH](CCSC[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(N)=O)NC1=O)C(N)=O)NC(C)=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)O)C(C)C)NC(=O)C)C(=O)N)CC(=O)N)CC(=O)N)CC(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)O)C(C)C)NC(=O)C)C(=O)N)CC(=O)N)CC(=O)N)CC(=O)N |
