SEQ2FUN

BioLiP

PDB CCD ID: HVM
Number of entries in BioLiP: 2
Chemical formula: C24 H30 N4 O2
InChI: InChI=1S/C24H30N4O2/c25-22-8-3-7-21(17-22)24(30)28-15-11-19(12-16-28)5-1-2-14-27-23(29)10-9-20-6-4-13-26-18-20/h3-4,6-10,13,17-19H,1-2,5,11-12,14-16,25H2,(H,27,29)/b10-9+
InChIKey: JLAJCUOAEWKJJS-MDZDMXLPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N)C(=O)N2CCC(CC2)CCCCNC(=O)/C=C/c3cccnc3
CACTVS 3.385Nc1cccc(c1)C(=O)N2CCC(CCCCNC(=O)C=Cc3cccnc3)CC2
ACDLabs 12.01C(CNC([C@H]=[C@H]c1cnccc1)=O)CCC2CCN(CC2)C(c3cccc(c3)N)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3cccnc3
CACTVS 3.385Nc1cccc(c1)C(=O)N2CCC(CCCCNC(=O)\C=C\c3cccnc3)CC2
Name:(2E)-N-{4-[1-(3-aminobenzene-1-carbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
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).