SEQ2FUN

BioLiP

PDB CCD ID: AEG
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N O
InChI: InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m1/s1
InChIKey: GIKNHHRFLCDOEU-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](Cc1ccc(cc1)O)N
CACTVS 3.341C[C@@H](N)Cc1ccc(O)cc1
CACTVS 3.341C[CH](N)Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0CC(Cc1ccc(cc1)O)N
ACDLabs 10.04Oc1ccc(cc1)CC(N)C
Name:4-[(2R)-2-aminopropyl]phenol
ChEMBL: CHEMBL1230845
ZINC: ZINC000000000373
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).