SEQ2FUN

BioLiP

PDB CCD ID: A1L1B
Number of entries in BioLiP: 2
Chemical formula: C30 H29 F N4 O3
InChI: InChI=1S/C30H29FN4O3/c1-20(22-11-13-25(31)14-12-22)34-29(38)30(3,24-10-7-17-32-18-24)35(28(37)21(2)36)26-15-16-27(33-19-26)23-8-5-4-6-9-23/h4-21,36H,1-3H3,(H,34,38)/t20-,21+,30+/m0/s1
InChIKey: GMJWOUHXKFRKLP-KSWJDTNCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cc1)F)NC(=O)[C@@](C)(c2cccnc2)N(c3ccc(nc3)c4ccccc4)C(=O)[C@@H](C)O
CACTVS 3.385C[CH](O)C(=O)N(c1ccc(nc1)c2ccccc2)[C](C)(C(=O)N[CH](C)c3ccc(F)cc3)c4cccnc4
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)F)NC(=O)C(C)(c2cccnc2)N(c3ccc(nc3)c4ccccc4)C(=O)C(C)O
CACTVS 3.385C[C@@H](O)C(=O)N(c1ccc(nc1)c2ccccc2)[C@@](C)(C(=O)N[C@@H](C)c3ccc(F)cc3)c4cccnc4
Name:(2~{R})-~{N}-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-[[(2~{R})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide
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).