BioLiP

PDB

BioLiP

PDB CCD ID:

A1AB7

Number of entries in BioLiP:

Chemical formula:

C24 H29 N7 O4

InChI:

InChI=1S/C24H29N7O4/c1-16-18(23(29-30(16)2)24(34)28-15-21(32)33)6-13-35-19-4-3-7-27-22(19)17-5-8-26-20(14-17)31-11-9-25-10-12-31/h3-5,7-8,14,25H,6,9-13,15H2,1-2H3,(H,28,34)(H,32,33)

InChIKey:

DIEPVGQTGONRKV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3ccnc(c3)N4CCNCC4
ACDLabs 12.01	O=C(NCC(=O)O)c1nn(C)c(C)c1CCOc1cccnc1c1ccnc(c1)N1CCNCC1
CACTVS 3.385	Cn1nc(C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4CCNCC4)c1C

Name:

N-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine

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).