SEQ2FUN

BioLiP

PDB CCD ID: C5V
Number of entries in BioLiP: 3
Chemical formula: C24 H19 N3 O3
InChI: InChI=1S/C24H19N3O3/c28-22(21-12-20(21)16-4-3-11-25-13-16)26-17-9-7-15(8-10-17)14-27-23(29)18-5-1-2-6-19(18)24(27)30/h1-11,13,20-21H,12,14H2,(H,26,28)/t20-,21+/m1/s1
InChIKey: ZFFWKXDUNGUFER-RTWAWAEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H]4C[C@@H]4c5cccnc5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)[C@H]4C[C@@H]4c5cccnc5
CACTVS 3.385O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[CH]4C[CH]4c5cccnc5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)C4CC4c5cccnc5
ACDLabs 12.01C(c3ccc(NC(C1CC1c2cnccc2)=O)cc3)N4C(c5c(C4=O)cccc5)=O
Name:(1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
ChEMBL: CHEMBL4205098

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).