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BioLiP

PDB CCD ID: YPM
Number of entries in BioLiP: 2
Chemical formula: C29 H36 N2 O
InChI: InChI=1S/C29H36N2O/c30-24-11-13-25(14-12-24)31-26(32)29-17-21-15-27(19-29,22-7-3-1-4-8-22)18-28(16-21,20-29)23-9-5-2-6-10-23/h1-10,21,24-25H,11-20,30H2,(H,31,32)/t21-,24-,25-,27-,28+,29-
InChIKey: NVUHXOGQIOZZGY-AVGVDBRCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C23CC4CC(C2)(CC(C4)(C3)C(=O)NC5CCC(CC5)N)c6ccccc6
CACTVS 3.385N[C@H]1CC[C@@H](CC1)NC(=O)C23CC4C[C@](C2)(C[C@@](C4)(C3)c5ccccc5)c6ccccc6
CACTVS 3.385N[CH]1CC[CH](CC1)NC(=O)C23CC4C[C](C2)(C[C](C4)(C3)c5ccccc5)c6ccccc6
ACDLabs 12.01O=C(NC1CCC(N)CC1)C12CC3CC(CC(C3)(C1)c1ccccc1)(C2)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@]23CC4C[C@](C2)(CC(C4)(C3)C(=O)NC5CCC(CC5)N)c6ccccc6
Name:(1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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