PRD_002585
Summary
| Name: | peptide Ra30303 |
| Formula: | C103 H134 N21 O24 S2 |
| Fomular weight: | 2114.422 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, CYS, VAL, GLU, ARG, PHE, CYS, ASP, TBG, TYR, TRN, GLU, TYR, PRO, A1CTT, NVA, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | [[3-[(5~{R},8~{S},11~{S},14~{S},17~{S},20~{R})-20-acetamido-5-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-[[(2~{S})-1-azanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-2-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]-14-(3-hydroxy-3-oxopropyl)-7,10,13,16,19-pentakis(oxidanylidene)-8-(phenylmethyl)-17-propan-2-yl-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(28),24,26-trien-11-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](NC(=O)[C@@](C)(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc3c[nH]c4ncccc34)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]6CSCc7cccc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc8ccccc8)C(=O)N6)c7)C(C)(C)C)c9ccccc9)C(N)=O |
| SMILES | CACTVS | 3.385 | CCC[CH](NC(=O)[C](C)(NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc3c[nH]c4ncccc34)NC(=O)[CH](Cc5ccc(O)cc5)NC(=O)[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH]6CSCc7cccc(CSC[CH](NC(C)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc8ccccc8)C(=O)N6)c7)C(C)(C)C)c9ccccc9)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC[C@@H](C(=O)N)NC(=O)[C@](C)(c1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccc(cc3)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4c[nH]c5c4cccn5)NC(=O)[C@H](Cc6ccc(cc6)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]7CSCc8cccc(c8)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N7)Cc9ccccc9)CCCNC(=[NH2+])N)CCC(=O)O)C(C)C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC(C(=O)N)NC(=O)C(C)(c1ccccc1)NC(=O)C2CCCN2C(=O)C(Cc3ccc(cc3)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc4c[nH]c5c4cccn5)NC(=O)C(Cc6ccc(cc6)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC(=O)O)NC(=O)C7CSCc8cccc(c8)CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N7)Cc9ccccc9)CCCNC(=[NH2+])N)CCC(=O)O)C(C)C)NC(=O)C |
