SEQ2FUN

BioLiP

PDB CCD ID: WHJ
Number of entries in BioLiP: 2
Chemical formula: C21 H24 N2 O4
InChI: InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1
InChIKey: IHOXNOQMRZISPV-YJYMSZOUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3NC(=O)C=Cc23)cc1
OpenEye OEToolkits 1.6.1CC(Cc1ccc(cc1)OC)NCC(c2ccc(c3c2C=CC(=O)N3)O)O
OpenEye OEToolkits 1.6.1C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O
CACTVS 3.352COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c3NC(=O)C=Cc23)cc1
Name:CARMOTEROL
ChEMBL: CHEMBL1094785
DrugBank: DB15784
ZINC: ZINC000034853956
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).