SEQ2FUN

BioLiP

PDB CCD ID: WB5
Number of entries in BioLiP: 1
Chemical formula: C30 H31 Cl2 N5 O3
InChI: InChI=1S/C30H31Cl2N5O3/c1-35-28(38)17-24(13-19-7-3-2-4-8-19)36-30(40)27(15-21-11-12-23(31)16-25(21)32)37-29(39)26(34)14-20-9-5-6-10-22(20)18-33/h2-12,16,24,26-27H,13-15,17,34H2,1H3,(H,35,38)(H,36,40)(H,37,39)/t24-,26+,27+/m0/s1
InChIKey: PQNNKOZAACJZJY-WYMJOSIYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N
CACTVS 3.385CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N
OpenEye OEToolkits 2.0.7CNC(=O)CC(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N
CACTVS 3.385CNC(=O)C[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3ccccc3C#N
ACDLabs 12.01Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccccc1)CC(=O)NC
Name:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-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).