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BioLiP

PDB CCD ID: P7J
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1([C@@H]2CC[C@H]([C@H]1C2)CNCc3ccc(cc3)C(=O)NO)C
CACTVS 3.385CC1(C)[C@@H]2CC[C@@H](CNCc3ccc(cc3)C(=O)NO)[C@H]1C2
CACTVS 3.385CC1(C)[CH]2CC[CH](CNCc3ccc(cc3)C(=O)NO)[CH]1C2
OpenEye OEToolkits 2.0.7CC1(C2CCC(C1C2)CNCc3ccc(cc3)C(=O)NO)C
ACDLabs 12.01c3c(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, 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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