SEQ2FUN

BioLiP

PDB CCD ID: 1WF
Number of entries in BioLiP: 1
Chemical formula: C10 H15 N O
InChI: InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t8-/m0/s1
InChIKey: SBUQZKJEOOQSBV-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(Cc1ccc(cc1)O)NC
OpenEye OEToolkits 1.7.6C[C@@H](Cc1ccc(cc1)O)NC
ACDLabs 12.01Oc1ccc(cc1)CC(NC)C
CACTVS 3.385CN[C@@H](C)Cc1ccc(O)cc1
CACTVS 3.385CN[CH](C)Cc1ccc(O)cc1
Name:4-[(2S)-2-(methylamino)propyl]phenol;
4-Hydroxymethamphetamine
ChEMBL: CHEMBL2448863
ZINC: ZINC000000000615
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).