BioLiP

PDB

BioLiP

PDB CCD ID:

A1CQT

Number of entries in BioLiP:

Chemical formula:

C27 H35 Cl N6 O2

InChI:

InChI=1S/C27H35ClN6O2/c1-20-24-25(28)22(19-30-26(24)32(2)31-20)27(36)29-13-18-33(14-8-11-21-9-4-3-5-10-21)17-12-23(35)34-15-6-7-16-34/h3-5,9-10,19H,6-8,11-18H2,1-2H3,(H,29,36)

InChIKey:

NWHPUFLAUFXDCP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c2c(c(cnc2n(n1)C)C(=O)NCCN(CCCc3ccccc3)CCC(=O)N4CCCC4)Cl
CACTVS 3.385	Cn1nc(C)c2c(Cl)c(cnc12)C(=O)NCCN(CCCc3ccccc3)CCC(=O)N4CCCC4
ACDLabs 14.52	O=C(CCN(CCCc1ccccc1)CCNC(=O)c1cnc2c(c1Cl)c(C)nn2C)N1CCCC1

Name:

4-chloro-1,3-dimethyl-N-(2-{[3-oxo-3-(pyrrolidin-1-yl)propyl](3-phenylpropyl)amino}ethyl)-1H-pyrazolo[3,4-b]pyridine-5-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).