| PDB CCD ID: | QHV |
| Number of entries in BioLiP: | 3 |
| Chemical formula: | C44 H37 Cl N2 O4 S |
| InChI: | InChI=1S/C44H37ClN2O4S/c1-30-14-16-31(17-15-30)27-47(44(51)46-41(43(49)50)29-52-28-32-8-3-2-4-9-32)42(48)35-20-18-33(19-21-35)36-10-7-11-37(26-36)40-13-6-5-12-39(40)34-22-24-38(45)25-23-34/h2-26,41H,27-29H2,1H3,(H,46,51)(H,49,50)/t41-/m0/s1 |
| InChIKey: | COHZWEMEHOCPAK-RWYGWLOXSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Cc1ccc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cccc(c4)c5ccccc5c6ccc(Cl)cc6)cc1 | | OpenEye OEToolkits 2.0.7 | Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3cccc(c3)c4ccccc4c5ccc(cc5)Cl)C(=O)NC(CSCc6ccccc6)C(=O)O | | CACTVS 3.385 | Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cccc(c4)c5ccccc5c6ccc(Cl)cc6)cc1 | | ACDLabs 12.01 | N(C(C(O)=O)CSCc1ccccc1)C(N(C(c5ccc(c4cc(c3ccccc3c2ccc(Cl)cc2)ccc4)cc5)=O)Cc6ccc(cc6)C)=O | | OpenEye OEToolkits 2.0.7 | Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3cccc(c3)c4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CSCc6ccccc6)C(=O)O |
|
| Name: | (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid |
| ChEMBL: | CHEMBL5090500 |
