BioLiP

PDB

BioLiP

PDB CCD ID:

H5Y

Number of entries in BioLiP:

Chemical formula:

C23 H27 N5 O4

InChI:

InChI=1S/C23H27N5O4/c1-5-27(13-12-26(2)3)22(29)19-15-25-28(20-14-17(23(30)31)10-11-24-20)21(19)16-6-8-18(32-4)9-7-16/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,31)

InChIKey:

ICCHWGKLRKRQKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
ACDLabs 12.01	c3(OC)ccc(c1c(cnn1c2cc(C(=O)O)ccn2)C(=O)N(CCN(C)C)CC)cc3
OpenEye OEToolkits 2.0.6	CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O

Name:

2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-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).