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BioLiP

PDB CCD ID: XQC
Number of entries in BioLiP: 1
Chemical formula: C18 H23 N O4
InChI: InChI=1S/C18H23NO4/c1-18(2,10-12-3-6-14(20)7-4-12)19-11-17(23)13-5-8-15(21)16(22)9-13/h3-9,17,19-23H,10-11H2,1-2H3/t17-/m0/s1
InChIKey: CTXHFGIUMIBAFO-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(Cc1ccc(O)cc1)NC[C@H](O)c2ccc(O)c(O)c2
ACDLabs 12.01Oc1ccc(cc1O)C(O)CNC(C)(C)Cc2ccc(O)cc2
OpenEye OEToolkits 1.7.6CC(C)(Cc1ccc(cc1)O)NC[C@@H](c2ccc(c(c2)O)O)O
CACTVS 3.385CC(C)(Cc1ccc(O)cc1)NC[CH](O)c2ccc(O)c(O)c2
OpenEye OEToolkits 1.7.6CC(C)(Cc1ccc(cc1)O)NCC(c2ccc(c(c2)O)O)O
Name:4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
ChEMBL: CHEMBL1160696
ZINC: ZINC000026731069
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).
  • 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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