SEQ2FUN

BioLiP

PDB CCD ID: ZTL
Number of entries in BioLiP: 2
Chemical formula: C24 H34 N2 O
InChI: InChI=1S/C24H34N2O/c25-15-16-6-8-21(9-7-16)26-23(27)22-18-10-17-11-19(22)14-24(12-17,13-18)20-4-2-1-3-5-20/h1-5,16-19,21-22H,6-15,25H2,(H,26,27)/t16-,17-,18-,19+,21-,22-,24-
InChIKey: IRIFICPLNIURJD-IXFKACPXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C23C[C@H]4CC(C2)C[C@@H](C3)C4C(=O)NC5CCC(CC5)CN
CACTVS 3.385NC[CH]1CC[CH](CC1)NC(=O)[CH]2[CH]3CC4C[CH]2CC(C4)(C3)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C23CC4CC(C2)C(C(C4)C3)C(=O)NC5CCC(CC5)CN
ACDLabs 12.01O=C(NC1CCC(CC1)CN)C1C2CC3CC1CC(C3)(C2)c1ccccc1
CACTVS 3.385NC[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]2[C@@H]3CC4C[C@H]2CC(C4)(C3)c5ccccc5
Name:(1R,2s,3S,5s,7s)-N-[(1r,4r)-4-(aminomethyl)cyclohexyl]-5-phenyladamantane-2-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).