SEQ2FUN

BioLiP

PDB CCD ID: WBK
Number of entries in BioLiP: 1
Chemical formula: C36 H43 Cl2 F N6 O3
InChI: InChI=1S/C36H43Cl2FN6O3/c1-45(2)17-7-3-6-16-42-34(46)22-30(18-24-10-14-29(39)15-11-24)43-36(48)33(20-26-12-13-28(37)21-31(26)38)44-35(47)32(41)19-25-8-4-5-9-27(25)23-40/h4-5,8-15,21,30,32-33H,3,6-7,16-20,22,41H2,1-2H3,(H,42,46)(H,43,48)(H,44,47)/t30-,32+,33+/m0/s1
InChIKey: RRTRGOYSEXBKKY-FCIJAXDVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CCCCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N
CACTVS 3.385CN(C)CCCCCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3ccccc3C#N
OpenEye OEToolkits 2.0.7CN(C)CCCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N
CACTVS 3.385CN(C)CCCCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N
ACDLabs 12.01Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCCCN(C)C
Name:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[5-(dimethylamino)pentyl]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).