SEQ2FUN

BioLiP

PDB CCD ID: WE8
Number of entries in BioLiP: 1
Chemical formula: C37 H37 Cl2 F N6 O3
InChI: InChI=1S/C37H37Cl2FN6O3/c38-29-10-9-27(32(39)21-29)20-34(46-36(48)33(42)19-26-5-1-2-6-28(26)23-41)37(49)45-31(18-25-7-11-30(40)12-8-25)22-35(47)44-15-3-4-24-13-16-43-17-14-24/h1-2,5-14,16-17,21,31,33-34H,3-4,15,18-20,22,42H2,(H,44,47)(H,45,49)(H,46,48)/t31-,33+,34+/m0/s1
InChIKey: XXDMETPTPJEBLL-HEAIWMBWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCCc3ccncc3)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl)C(=O)NC(Cc3ccc(cc3)F)CC(=O)NCCCc4ccncc4)N)C#N
CACTVS 3.385N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCCc3ccncc3)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C[C@H](C(=O)N[C@H](Cc2ccc(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3)F)CC(=O)NCCCc4ccncc4)N)C#N
ACDLabs 12.01N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCc1ccncc1
Name:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-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).