SEQ2FUN

BioLiP

PDB CCD ID: 08E
Number of entries in BioLiP: 2
Chemical formula: C20 H15 Cl N4 O3
InChI: InChI=1S/C20H15ClN4O3/c21-12-3-4-15-14(9-12)17(13-2-1-6-24-19(13)26)18(20(27)28)25(15)10-11-5-7-23-16(22)8-11/h1-9H,10H2,(H2,22,23)(H,24,26)(H,27,28)
InChIKey: XPHRQEMVNFKEIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1cc(Cn2c3ccc(Cl)cc3c(C4=CC=CNC4=O)c2C(O)=O)ccn1
OpenEye OEToolkits 1.7.2c1cc2c(cc1Cl)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O
ACDLabs 12.01O=C4NC=CC=C4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccnc(N)c3
Name:1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL1821949
ZINC: ZINC000072177690
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).