SEQ2FUN

BioLiP

PDB CCD ID: L1C
Number of entries in BioLiP: 1
Chemical formula: C28 H22 Cl F2 N5 O4
InChI: InChI=1S/C28H22ClF2N5O4/c29-17-4-7-19(8-5-17)33-27(39)36-16-28(40,21-10-6-18(30)13-22(21)31)14-23(36)26(38)34-24-11-9-20(15-32-24)35-12-2-1-3-25(35)37/h1-13,15,23,40H,14,16H2,(H,33,39)(H,32,34,38)/t23-,28-/m1/s1
InChIKey: BGECSWGTDIXGJY-QDPGVEIFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc(ccc1NC(=O)N2CC(CC2C(=O)Nc3ccc(cn3)N4C=CC=CC4=O)(c5ccc(cc5F)F)O)Cl
ACDLabs 10.04Clc1ccc(cc1)NC(=O)N3CC(O)(c2ccc(F)cc2F)CC3C(=O)Nc4ncc(cc4)N5C=CC=CC5=O
CACTVS 3.352O[C@@]1(C[C@@H](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cn3)N4C=CC=CC4=O)c5ccc(F)cc5F
CACTVS 3.352O[C]1(C[CH](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cn3)N4C=CC=CC4=O)c5ccc(F)cc5F
OpenEye OEToolkits 1.6.1c1cc(ccc1NC(=O)N2C[C@](C[C@@H]2C(=O)Nc3ccc(cn3)N4C=CC=CC4=O)(c5ccc(cc5F)F)O)Cl
Name:(2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide
ChEMBL: CHEMBL474678
ZINC: ZINC000038995989
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).