BioLiP

PDB

BioLiP

PDB CCD ID:

H6A

Number of entries in BioLiP:

Chemical formula:

C29 H30 N4 O3

InChI:

InChI=1S/C29H30N4O3/c34-29(35)24-14-15-30-26(20-24)33-27(22-10-4-1-5-11-22)25(21-31-33)28(23-12-6-2-7-13-23)36-19-18-32-16-8-3-9-17-32/h1-2,4-7,10-15,20-21,28H,3,8-9,16-19H2,(H,34,35)/t28-/m1/s1

InChIKey:

HAJRSCRWEDXEKU-MUUNZHRXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccnc(c1)n2ncc([CH](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5
CACTVS 3.385	OC(=O)c1ccnc(c1)n2ncc([C@H](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5
ACDLabs 12.01	C(=O)(O)c1ccnc(c1)n3c(c2ccccc2)c(cn3)C(c4ccccc4)OCCN5CCCCC5
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)C(c4ccccc4)OCCN5CCCCC5
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)[C@@H](c4ccccc4)OCCN5CCCCC5

Name:

2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid

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).