BioLiP

PDB

BioLiP

PDB CCD ID:

BDY

Number of entries in BioLiP:

Chemical formula:

C27 H30 Cl2 N6 O

InChI:

InChI=1S/C27H30Cl2N6O/c28-22-6-3-7-23(29)21(22)15-32-26-25(30)31-16-24(33-26)18-8-10-19(11-9-18)27(36)35-14-4-5-20(35)17-34-12-1-2-13-34/h3,6-11,16,20H,1-2,4-5,12-15,17H2,(H2,30,31)(H,32,33)/t20-/m1/s1

InChIKey:

PVBCEWZVPUKFNT-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Nc1ncc(nc1NCc2c(Cl)cccc2Cl)c3ccc(cc3)C(=O)N4CCC[C@@H]4CN5CCCC5
OpenEye OEToolkits 1.7.0	c1cc(c(c(c1)Cl)CNc2c(ncc(n2)c3ccc(cc3)C(=O)N4CCC[C@@H]4CN5CCCC5)N)Cl
OpenEye OEToolkits 1.7.0	c1cc(c(c(c1)Cl)CNc2c(ncc(n2)c3ccc(cc3)C(=O)N4CCCC4CN5CCCC5)N)Cl
CACTVS 3.352	Nc1ncc(nc1NCc2c(Cl)cccc2Cl)c3ccc(cc3)C(=O)N4CCC[CH]4CN5CCCC5

Name:

N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-diamine

ZINC:

ZINC000044460263

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).