SEQ2FUN

BioLiP

PDB CCD ID: A1MA7
Number of entries in BioLiP: 1
Chemical formula: C23 H29 N3
InChI: InChI=1S/C23H29N3/c1-24-11-17-7-9-19(10-8-17)13-26-15-21-20-14-25(16-22(26)23(20)21)12-18-5-3-2-4-6-18/h2-10,20-24H,11-16H2,1H3/t20-,21+,22-,23-/m1/s1
InChIKey: LTNLSXQNFWGKTL-KAOXLYBCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1ccc(CN2C[CH]3[CH]4CN(C[CH]2[CH]34)Cc5ccccc5)cc1
CACTVS 3.385CNCc1ccc(CN2C[C@H]3[C@H]4CN(C[C@@H]2[C@@H]34)Cc5ccccc5)cc1
OpenEye OEToolkits 2.0.7CNCc1ccc(cc1)CN2CC3C4C3C2CN(C4)Cc5ccccc5
OpenEye OEToolkits 2.0.7CNCc1ccc(cc1)CN2C[C@H]3[C@@H]4[C@H]3[C@H]2CN(C4)Cc5ccccc5
Name:YK01-b
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).