SEQ2FUN

BioLiP

PDB CCD ID: VOA
Number of entries in BioLiP: 20
Chemical formula: C20 H19 Cl N4 O2
InChI: InChI=1S/C20H19ClN4O2/c1-12(20(26)25-15-3-5-19(21)23-10-15)24-14-2-4-18-17(8-14)16-6-7-27-11-13(16)9-22-18/h2-5,8-10,12,24H,6-7,11H2,1H3,(H,25,26)/t12-/m0/s1
InChIKey: KABILIUXKOMPNU-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C(=O)Nc1ccc(nc1)Cl)Nc2ccc3c(c2)c4c(cn3)COCC4
OpenEye OEToolkits 3.1.0.0C[C@@H](C(=O)Nc1ccc(nc1)Cl)Nc2ccc3c(c2)c4c(cn3)COCC4
CACTVS 3.385C[CH](Nc1ccc2ncc3COCCc3c2c1)C(=O)Nc4ccc(Cl)nc4
ACDLabs 14.52Clc1ccc(cn1)NC(=O)C(C)Nc1cc2c3CCOCc3cnc2cc1
CACTVS 3.385C[C@H](Nc1ccc2ncc3COCCc3c2c1)C(=O)Nc4ccc(Cl)nc4
Name:N-(6-chloropyridin-3-yl)-N~2~-(1,4-dihydro-2H-pyrano[3,4-c]quinolin-9-yl)-L-alaninamide
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).