PRD_002313
Summary
| Name: | WDINNN(BAL) Cyclic peptide inhibitor |
| Formula: | C36 H49 N11 O12 |
| Fomular weight: | 827.841 |
| Component type: | peptide-like |
| Polymer sequences: | TRP, ASP, ILE, ASN, ASN, ASN, BAL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{S},5~{S},8~{S},11~{S},14~{S},17~{S})-11,14,17-tris(2-azanyl-2-oxidanylidene-ethyl)-8-[(2~{S})-butan-2-yl]-2-(1~{H}-indol-3-ylmethyl)-3,6,9,12,15,18,22-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclodocos-5-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H49N11O12/c1-3-16(2)30-36(59)46-23(13-27(39)50)34(57)44-22(12-26(38)49)33(56)43-21(11-25(37)48)31(54)40-9-8-28(51)42-20(10-17-15-41-19-7-5-4-6-18(17)19)32(55)45-24(14-29(52)53)35(58)47-30/h4-7,15-16,20-24,30,41H,3,8-14H2,1-2H3,(H2,37,48)(H2,38,49)(H2,39,50)(H,40,54)(H,42,51)(H,43,56)(H,44,57)(H,45,55)(H,46,59)(H,47,58)(H,52,53)/t16-,20-,21-,22-,23-,24-,30-/m0/s1 |
| InChIKey | InChI | 1.06 | JIDUZMAPSWLXNK-ONRVRZRNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)CCNC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(N)=O)NC1=O |
| 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)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)O)Cc2c[nH]c3c2cccc3)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)NCCC(=O)NC(C(=O)NC(C(=O)N1)CC(=O)O)Cc2c[nH]c3c2cccc3)CC(=O)N)CC(=O)N)CC(=O)N |
