55L
Summary
| Name: | (R)-4-(((S)-1-(((S)-1-amino-4-carboxy-1-oxobutan-2-yl)amino)-4-carboxy-1-oxobutan-2-yl)amino)-3-((3-(3'-chloro-[1,1'-biphenyl]-4-yl)isoxazol-5-yl)methyl)-4-oxobutanoate |
| Formula: | C30 H31 Cl N4 O10 |
| Formal charge: | 0 |
| Formula weight: | 643.041 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-3-carboxy-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine |
| OpenEye OEToolkits | 1.9.2 | (4S)-5-azanyl-4-[[(2S)-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(C(=O)N)NC(=O)C(CCC(O)=O)NC(=O)C(Cc1onc(c1)c2ccc(cc2)c3cccc(c3)Cl)CC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C30H31ClN4O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(45-35-24)13-19(14-27(40)41)29(43)34-23(9-11-26(38)39)30(44)33-22(28(32)42)8-10-25(36)37/h1-7,12,15,19,22-23H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,36,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1 |
| InChIKey | InChI | 1.03 | IXVAVGNSYYZTEW-OIBXWCBGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CC(O)=O)Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3 |
| SMILES | CACTVS | 3.385 | NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)C[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N |
