BioLiP

PDB

BioLiP

PDB CCD ID:

P7J

Number of entries in BioLiP:

Chemical formula:

C18 H26 N2 O2

InChI:

InChI=1S/C18H26N2O2/c1-18(2)15-8-7-14(16(18)9-15)11-19-10-12-3-5-13(6-4-12)17(21)20-22/h3-6,14-16,19,22H,7-11H2,1-2H3,(H,20,21)/t14-,15+,16+/m0/s1

InChIKey:

JDQKGQWEIJPQSI-ARFHVFGLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1([C@@H]2CC[C@H]([C@H]1C2)CNCc3ccc(cc3)C(=O)NO)C
CACTVS 3.385	CC1(C)[C@@H]2CC[C@@H](CNCc3ccc(cc3)C(=O)NO)[C@H]1C2
CACTVS 3.385	CC1(C)[CH]2CC[CH](CNCc3ccc(cc3)C(=O)NO)[CH]1C2
OpenEye OEToolkits 2.0.7	CC1(C2CCC(C1C2)CNCc3ccc(cc3)C(=O)NO)C
ACDLabs 12.01	c3c(CNCC2CCC1CC2C1(C)C)ccc(C(NO)=O)c3

Name:

4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide

ChEMBL:

CHEMBL4571732

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).