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BioLiP

PDB CCD ID: WEO
Number of entries in BioLiP: 1
Chemical formula: C34 H34 Cl2 F N5 O3
InChI: InChI=1S/C34H34Cl2FN5O3/c1-2-3-6-15-40-32(43)20-28(16-22-9-13-27(37)14-10-22)41-34(45)31(18-24-11-12-26(35)19-29(24)36)42-33(44)30(39)17-23-7-4-5-8-25(23)21-38/h1,4-5,7-14,19,28,30-31H,3,6,15-18,20,39H2,(H,40,43)(H,41,45)(H,42,44)/t28-,30+,31+/m0/s1
InChIKey: WHOSZDIVBMFDIH-FAOMPSFFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#CCCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N
ACDLabs 12.01Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCC#C
CACTVS 3.385N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCCC#C)Cc3ccc(F)cc3
CACTVS 3.385N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCCC#C)Cc3ccc(F)cc3
OpenEye OEToolkits 2.0.7C#CCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N
Name:2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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