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BioLiP

PDB CCD ID: VG2
Number of entries in BioLiP: 1
Chemical formula: C22 H28 Cl N3 O2
InChI: InChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)
InChIKey: JDYIYIRPQKMWMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1OCCN)C)C(=O)Nc2cc(cc(c2)Cl)N3CCCCC3
ACDLabs 10.04O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(cc(Cl)c2)N3CCCCC3
CACTVS 3.341Cc1cc(cc(C)c1OCCN)C(=O)Nc2cc(Cl)cc(c2)N3CCCCC3
Name:4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
ChEMBL: CHEMBL253608
DrugBank: DB08697
ZINC: ZINC000016052612
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)(download the PDF file).
  • 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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