PRD_002261
Summary
| Name: | |
| Formula: | C92 H138 N27 O24 S |
| Fomular weight: | 2038.312 |
| Component type: | peptide-like |
| Polymer sequences: | SIN, PHE, ASN, MET, 85J, GLN, GLN, ARG, ARG, PHE, TYR, 85G, ALA, LEU, HIS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Compound Details: | stapled peptide derived from the B-domain of protein A bound to IgG1 Fc |
| Description: | single helix from the B-domain of protein A bound to IgG1 Fc |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [[3-[(2~{S},5~{S},8~{S},11~{S},14~{S},17~{S},20~{S},34~{S})-8-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-34-[[(2~{S})-2-[[(2~{S})-4-azanyl-4-oxidanylidene-2-[[(2~{S})-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]-3-phenyl-propanoyl]amino]butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-2,5-bis(3-azanyl-3-oxidanylidene-propyl)-17-[(4-hydroxyphenyl)methyl]-20-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-imidazol-3-ium-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]-3,6,9,12,15,18,23,31,35-nonakis(oxidanylidene)-14-(phenylmethyl)-1,4,7,10,13,16,19,24,30-nonazacyclopentatriacont-11-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N[C@H]2CCC(=O)NCCCCCNC(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(O)=O |
| SMILES | CACTVS | 3.385 | CSCC[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N[CH]2CCC(=O)NCCCCCNC(=O)CC[CH](NC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CCC(N)=O)NC2=O)C(=O)N[CH](C)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)[C@@H]2CCC(=O)NCCCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)Cc4ccccc4)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)N)CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)C(C)NC(=O)C2CCC(=O)NCCCCCNC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)Cc4ccccc4)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)N)CCC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)NC(=O)C(Cc5ccccc5)NC(=O)CCC(=O)O |
