SEQ2FUN

BioLiP

PDB CCD ID: A1B4W
Number of entries in BioLiP: 3
Chemical formula: C18 H25 N3 O3
InChI: InChI=1S/C18H25N3O3/c1-24-16-6-7-20-10-13(16)9-17(22)21-11-14(18(19)23)8-12-4-2-3-5-15(12)21/h6-7,10,12,14-15H,2-5,8-9,11H2,1H3,(H2,19,23)/t12-,14+,15-/m1/s1
InChIKey: MXUBGPXGMPSEFG-VHDGCEQUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccncc1CC(=O)N2C[CH](C[CH]3CCCC[CH]23)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1ccncc1CC(=O)N2CC(CC3C2CCCC3)C(=O)N
ACDLabs 14.52COc1ccncc1CC(=O)N1CC(CC2CCCCC21)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1ccncc1CC(=O)N2C[C@H](C[C@H]3[C@H]2CCCC3)C(=O)N
CACTVS 3.385COc1ccncc1CC(=O)N2C[C@H](C[C@@H]3CCCC[C@@H]23)C(N)=O
Name:(3S,4aR,8aR)-1-[(4-methoxypyridin-3-yl)acetyl]decahydroquinoline-3-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).