SEQ2FUN

BioLiP

PDB CCD ID: WDF
Number of entries in BioLiP: 1
Chemical formula: C35 H39 Cl3 F N5 O3
InChI: InChI=1S/C35H39Cl3FN5O3/c1-44(2)16-6-5-15-41-33(45)21-29(17-23-9-13-28(39)14-10-23)42-35(47)32(19-25-11-12-27(36)20-30(25)37)43-34(46)31(38)18-24-7-3-4-8-26(24)22-40/h3-4,7-14,20,29,31-32H,5-6,15-19,21H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)/t29-,31+,32+/m0/s1
InChIKey: MNUPUCOFSLSMLT-JIZBBPSKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCCCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](Cl)Cc3ccccc3C#N
ACDLabs 12.01Clc1cc(Cl)ccc1CC(NC(=O)C(Cl)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCCN(C)C
OpenEye OEToolkits 2.0.7CN(C)CCCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)Cl
OpenEye OEToolkits 2.0.7CN(C)CCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)Cl
CACTVS 3.385CN(C)CCCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](Cl)Cc3ccccc3C#N
Name:2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).