SEQ2FUN

BioLiP

PDB CCD ID: G3J
Number of entries in BioLiP: 3
Chemical formula: C21 H21 Cl N4 O
InChI: InChI=1S/C21H21ClN4O/c1-13-11-20(24-19-6-4-3-5-17(19)22)16-12-15(18-9-10-23-25-18)7-8-21(16)26(13)14(2)27/h3-10,12-13,20,24H,11H2,1-2H3,(H,23,25)/t13-,20+/m0/s1
InChIKey: XRGFSBWBLFRFEN-RNODOKPDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl
CACTVS 3.385C[CH]1C[CH](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
CACTVS 3.385C[C@H]1C[C@@H](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
OpenEye OEToolkits 2.0.6CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl
ACDLabs 12.01n1nccc1c3cc4C(Nc2c(cccc2)Cl)CC(C)N(C(C)=O)c4cc3
Name:1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one
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).