SEQ2FUN

BioLiP

PDB CCD ID: 86L
Number of entries in BioLiP: 1
Chemical formula: C10 H14 Cl N O
InChI: InChI=1S/C10H14ClNO/c1-7(2)13-10-4-3-8(6-12)5-9(10)11/h3-5,7H,6,12H2,1-2H3
InChIKey: IMVIKRQERQOQKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc(cc1Cl)CN
CACTVS 3.385CC(C)Oc1ccc(CN)cc1Cl
Name:(3-chloranyl-4-propan-2-yloxy-phenyl)methanamine
ChEMBL: CHEMBL4117551
ZINC: ZINC000042303273
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).