PRD_002534
Summary
| Name: | Inhibitor YBX-PHE-VAL-GLY-THR-THR-PHA-MAA-BIF-EME-NEH |
| Formula: | C64 H84 N10 O14 S |
| Fomular weight: | 1249.475 |
| Component type: | peptide-like |
| Polymer sequences: | YBX, PHE, VAL, GLY, THR, THR, PHA, MAA, BIF, EME, NEH |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(ethylsulfanyl)acetyl]-L-phenylalanyl-N-{(3R,6R,9R,12R,15S,18R,21R)-12-benzyl-6-[([1,1'-biphenyl]-4-yl)methyl]-3-(2-carboxyethyl)-18-[(1R)-1-hydroxyethyl]-15-[(1S)-1-hydroxyethyl]-4,9,10-trimethyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl}-L-valinamide |
| OpenEye OEToolkits | 2.0.7 | 3-[(3~{S},6~{S},9~{S},12~{S},15~{S},18~{S})-21-[[(2~{S})-2-[[(2~{S})-2-(2-ethylsulfanylethanoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4,9,10-trimethyl-15,18-bis[(1~{R})-1-oxidanylethyl]-2,5,8,11,14,17,20-heptakis(oxidanylidene)-12-(phenylmethyl)-6-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCSCC(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC1CCNC(=O)C(CCC(=O)O)N(C)C(=O)C(Cc2ccc(cc2)c2ccccc2)NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC1=O)C(C)O)C(C)O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCSCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2CCNC(=O)[C@H](CCC(O)=O)N(C)C(=O)[C@H](Cc3ccc(cc3)c4ccccc4)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)O)[C@@H](C)O |
| SMILES | CACTVS | 3.385 | CCSCC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C(C)C)C(=O)N[CH]2CCNC(=O)[CH](CCC(O)=O)N(C)C(=O)[CH](Cc3ccc(cc3)c4ccccc4)NC(=O)[CH](C)N(C)C(=O)[CH](Cc5ccccc5)NC(=O)[CH](NC(=O)[CH](NC2=O)[CH](C)O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCSCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC2CCNC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)O)[C@@H](C)O)Cc3ccccc3)C)C)Cc4ccc(cc4)c5ccccc5)C)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCSCC(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC2CCNC(=O)C(N(C(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)O)C(C)O)Cc3ccccc3)C)C)Cc4ccc(cc4)c5ccccc5)C)CCC(=O)O |
