BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7W

Number of entries in BioLiP:

Chemical formula:

C27 H42 N8 O

InChI:

InChI=1S/C27H42N8O/c1-19(2)16-24-20(3)30-27(31-21(24)4)35-13-8-23(9-14-35)33(5)25-17-22(18-29-32-25)26(36)28-10-15-34-11-6-7-12-34/h17-19,23H,6-16H2,1-5H3,(H,28,36)

InChIKey:

BCMAYBORMJZUOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(nc(n1)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCCC4)C)CC(C)C
CACTVS 3.385	CC(C)Cc1c(C)nc(nc1C)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCCC4

Name:

6-[[1-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]piperidin-4-yl]-methyl-amino]-N-(2-pyrrolidin-1-ylethyl)pyridazine-4-carboxamide

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).