PRD_000428
Summary
| Name: | CYCLOTHEONAMIDE A |
| Formula: | C36 H46 N9 O8 |
| Fomular weight: | 732.806 |
| Component type: | peptide-like |
| Polymer sequences: | 0MG, DPN, VLT, 0FL, PRO |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000300 |
| Program | Version | Name |
| ACDLabs | 12.01 | amino({3-[(3R,7S,10S,11E,16R,21aR)-7-benzyl-16-(formylamino)-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl}amino)methaniminium |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[3-[(3S,7E,9S,12R,16S,19S)-3-formamido-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexakis(oxidanylidene)-12-(phenylmethyl)-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-16-yl]propylamino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N4C(C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC1NC=O)Cc2ccc(O)cc2)Cc3ccccc3)CCCNC(=[NH2+])/N)CCC4 |
| InChI | InChI | 1.03 | InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/p+1/t24-,26+,27+,28?,29+/m1/s1 |
| InChIKey | InChI | 1.03 | CDWXSPKJKIUEQF-BBCFQETOSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)/C=C/[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)C1=O)NC=O |
| SMILES | CACTVS | 3.370 | NC(=[NH2+])NCCC[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](CNC(=O)C=C[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccccc4)NC(=O)C1=O)NC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@@H]2C(=O)N[C@H](/C=C/C(=O)NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C(=O)N2)CCCNC(=[NH2+])N)NC=O)Cc4ccc(cc4)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC2C(=O)NC(C=CC(=O)NCC(C(=O)N3CCCC3C(=O)NC(C(=O)C(=O)N2)CCCNC(=[NH2+])N)NC=O)Cc4ccc(cc4)O |
