PRD_000921
Summary
| Name: | Noxa BH3 peptide (cysteine-mediated cross-linked) |
| Formula: | C106 H179 N33 O25 S2 |
| Fomular weight: | 2379.892 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ALA, ALA, DCY, LEU, ARG, ARG, ILE, GLY, ASP, CYS, VAL, ASN, LEU, ARG, GLN, LYS, LEU, LEU, ASN, NH2 |
| Non-polymer components: | |
| BIRD class: | Anticancer |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CSCc2ccc(cc2)c3ccc(CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc3)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(C)C)NC(=O)[CH](CSCc2ccc(cc2)c3ccc(CSC[CH](NC(=O)[CH](CC(O)=O)NC(=O)CNC1=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(N)=O)C(N)=O)cc3)NC(=O)[CH](C)NC(=O)[CH](C)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C[S]2[CH2]2c3ccc(cc3)-c4ccc(cc4)[CH2]5[S]5C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C[S]2[CH2]2c3ccc(cc3)-c4ccc(cc4)[CH2]5[S]5CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N)CC(=O)O |
