SEQ2FUN

BioLiP

PDB CCD ID: ZQH
Number of entries in BioLiP: 2
Chemical formula: C32 H40 N2 O
InChI: InChI=1S/C32H40N2O/c1-30(2)22-34(16-15-28(30)33)29(35)32-19-24-17-31(21-32,26-11-7-4-8-12-26)18-25(20-32)27(24)14-13-23-9-5-3-6-10-23/h3-12,14,24-25,28H,13,15-22,33H2,1-2H3/b27-14-/t24-,25+,28+,31+,32-/m0/s1
InChIKey: ZJCVPSYUNWYDCW-JDHUQGDGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC1(C)CN(CCC1N)C(=O)C12CC\3CC(CC(C1)C/3=C\Cc1ccccc1)(C2)c1ccccc1
OpenEye OEToolkits 2.0.7CC1(CN(CC[C@H]1N)C(=O)C23C[C@H]4CC(C2)(C[C@@H](C3)C4=CCc5ccccc5)c6ccccc6)C
CACTVS 3.385CC1(C)CN(CC[CH]1N)C(=O)C23C[CH]4C[C](C[CH](C2)[C]4=[CH]Cc5ccccc5)(C3)c6ccccc6
OpenEye OEToolkits 2.0.7CC1(CN(CCC1N)C(=O)C23CC4CC(C2)(CC(C3)C4=CCc5ccccc5)c6ccccc6)C
CACTVS 3.385CC1(C)CN(CC[C@H]1N)C(=O)C23C[C@H]4C[C](C[C@@H](C2)[C@@]4=[CH]Cc5ccccc5)(C3)c6ccccc6
Name:[(4R)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,6Z,7S)-3-phenyl-6-(2-phenylethylidene)adamantan-1-yl]methanone
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).