X0R
(R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID
| Created: | 2013-09-11 |
| Last modified: | 2014-09-05 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 64 |
| Chiral Atom Count | 1 |
| Bond Count | 66 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
|---|---|
| Name | (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID |
| Systematic Name (OpenEye OEToolkits) | (2R)-2-[[[3-[2-[2,4-bis(fluoranyl)phenyl]ethynyl]phenyl]carbonyl-propyl-carbamoyl]amino]-3-[(4-bromophenyl)methylsulfanyl]propanoic acid |
| Formula | C29 H25 Br F2 N2 O4 S |
| Molecular Weight | 615.486 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(=O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC |
| SMILES | CACTVS | 3.385 | CCCN(C(=O)N[CH](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCc3ccc(cc3)Br)C(=O)O |
| Canonical SMILES | CACTVS | 3.385 | CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCc3ccc(cc3)Br)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H25BrF2N2O4S/c1-2-14-34(29(38)33-26(28(36)37)18-39-17-20-7-11-23(30)12-8-20)27(35)22-5-3-4-19(15-22)6-9-21-10-13-24(31)16-25(21)32/h3-5,7-8,10-13,15-16,26H,2,14,17-18H2,1H3,(H,33,38)(H,36,37)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | WDPWVHPOPPOGPB-SANMLTNESA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 72715984 |
| ChEMBL | CHEMBL3125476 |
