SEQ2FUN

BioLiP

PDB CCD ID: A1JGN
Number of entries in BioLiP: 2
Chemical formula: C18 H17 N3 O2
InChI: InChI=1S/C18H17N3O2/c22-16-10-15(14-5-2-8-19-17(14)21-16)18(23)20-13-4-1-3-12(9-13)11-6-7-11/h1-5,8-9,11,15H,6-7,10H2,(H,20,23)(H,19,21,22)/t15-/m1/s1
InChIKey: BALOQYJNAMGVIL-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1C[CH](C(=O)Nc2cccc(c2)C3CC3)c4cccnc4N1
CACTVS 3.385O=C1C[C@@H](C(=O)Nc2cccc(c2)C3CC3)c4cccnc4N1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)C2CC(=O)Nc3c2cccn3)C4CC4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)[C@@H]2CC(=O)Nc3c2cccn3)C4CC4
Name:(4~{R})-~{N}-(3-cyclopropylphenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-1,8-naphthyridine-4-carboxamide
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).