PRD_002337
Summary
| Name: | INHIBITOR ARC-1411 |
| Formula: | C61 H119 N34 O9 |
| Fomular weight: | 1472.82 |
| Component type: | peptide-like |
| Polymer sequences: | 6J9, AZ1, DAR, 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-[[(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]-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/C61H112N34O9/c62-46(98)37(13-6-23-78-55(63)64)88-50(100)39(15-8-25-80-57(67)68)90-52(102)41(17-10-27-82-59(71)72)92-54(104)43(19-12-29-84-61(75)76)93-53(103)42(18-11-28-83-60(73)74)91-51(101)40(16-9-26-81-58(69)70)89-49(99)38(14-7-24-79-56(65)66)87-44(96)20-4-2-1-3-5-21-45(97)94-31-33-95(34-32-94)48-36-22-30-77-47(36)85-35-86-48/h22,30,35,37-43H,1-21,23-29,31-34H2,(H2,62,98)(H,87,96)(H,88,100)(H,89,99)(H,90,102)(H,91,101)(H,92,104)(H,93,103)(H4,63,64,78)(H4,65,66,79)(H4,67,68,80)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H4,75,76,84)(H,77,85,86)/p+7/t37-,38-,39-,40-,41-,42-,43-/m1/s1 |
| InChIKey | InChI | 1.06 | SSDHZXINAGNUJJ-UMZPFTBHSA-U |
| 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)[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)[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[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)NC(CCCNC(=[NH2+])N)C(=O)N |
