BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZJ

Number of entries in BioLiP:

Chemical formula:

C30 H35 N O6

InChI:

InChI=1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)/t22-/m0/s1

InChIKey:

VDLDUZLDZBVOAS-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)C(OCCN2CCC[C@@H](C2)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C(c2ccc(cc2)OC)(c3ccc(cc3)OC)OCCN4CCCC(C4)C(=O)O
CACTVS 3.385	COc1ccc(cc1)C(OCCN2CCC[CH](C2)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C(c2ccc(cc2)OC)(c3ccc(cc3)OC)OCCN4CCC[C@@H](C4)C(=O)O
ACDLabs 12.01	COc1ccc(cc1)C(OCCN1CCCC(C1)C(=O)O)(c1ccc(OC)cc1)c1ccc(OC)cc1

Name:

(3S)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}piperidine-3-carboxylic acid

ChEMBL:

CHEMBL75035

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).