PRD_002350
Summary
| Name: | INHIBITOR ARC-1415 |
| Formula: | C55 H106 N30 O8 |
| Fomular weight: | 1315.626 |
| Component type: | peptide-like |
| Polymer sequences: | 6J9, AZ1, DAR, DAR, DAR, DAR, DAR, DAR, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[[(4~{R})-5-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-azanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-4-[[9-oxidanylidene-9-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nonanoyl]amino]pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C55H100N30O8/c56-42(88)34(12-6-21-70-50(57)58)79-46(90)36(14-8-23-72-52(61)62)81-48(92)38(16-10-25-74-54(65)66)83-49(93)39(17-11-26-75-55(67)68)82-47(91)37(15-9-24-73-53(63)64)80-45(89)35(13-7-22-71-51(59)60)78-40(86)18-4-2-1-3-5-19-41(87)84-28-30-85(31-29-84)44-33-20-27-69-43(33)76-32-77-44/h20,27,32,34-39H,1-19,21-26,28-31H2,(H2,56,88)(H,78,86)(H,79,90)(H,80,89)(H,81,92)(H,82,91)(H,83,93)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)(H4,67,68,75)(H,69,76,77)/p+6/t34-,35-,36-,37-,38-,39-/m1/s1 |
| InChIKey | InChI | 1.06 | BRJZOVGNJVXZNM-JCUPRAGWSA-T |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CCCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]ccc23)C(N)=O |
| SMILES | CACTVS | 3.385 | NC(=[NH2+])NCCC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CCCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]ccc23)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCN(CC3)C(=O)CCCCCCCC(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCN(CC3)C(=O)CCCCCCCC(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N |
