BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASM

Number of entries in BioLiP:

Chemical formula:

C24 H35 N O4

InChI:

InChI=1S/C24H35NO4/c26-22-14-13-21(18-23(22)27)24(28)19-25-15-7-1-2-8-16-29-17-9-6-12-20-10-4-3-5-11-20/h3-5,10-11,13-14,18,24-28H,1-2,6-9,12,15-17,19H2/t24-/m0/s1

InChIKey:

PTCUGZHAMATNBH-DEOSSOPVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCCOCCCCCCNCC(c2ccc(c(c2)O)O)O
CACTVS 3.385	O[CH](CNCCCCCCOCCCCc1ccccc1)c2ccc(O)c(O)c2
CACTVS 3.385	O[C@@H](CNCCCCCCOCCCCc1ccccc1)c2ccc(O)c(O)c2
ACDLabs 12.01	Oc1ccc(cc1O)C(O)CNCCCCCCOCCCCc1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCCOCCCCCCNC[C@@H](c2ccc(c(c2)O)O)O

Name:

4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]benzene-1,2-diol

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).