BioLiP

PDB

BioLiP

PDB CCD ID:

M5V

Number of entries in BioLiP:

Chemical formula:

C21 H17 Cl N6

InChI:

InChI=1S/C21H17ClN6/c22-16-4-1-5-17(7-16)27-12-19-8-18(27)13-28(19)21-15(9-23)11-25-20(26-21)14-3-2-6-24-10-14/h1-7,10-11,18-19H,8,12-13H2/t18-,19-/m0/s1

InChIKey:

LYMCCCUAFBZMES-OALUTQOASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)N2CC3CC2CN3c4c(cnc(n4)c5cccnc5)C#N
CACTVS 3.385	Clc1cccc(c1)N2C[CH]3C[CH]2CN3c4nc(ncc4C#N)c5cccnc5
CACTVS 3.385	Clc1cccc(c1)N2C[C@@H]3C[C@H]2CN3c4nc(ncc4C#N)c5cccnc5
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)N2C[C@@H]3C[C@H]2CN3c4c(cnc(n4)c5cccnc5)C#N
ACDLabs 12.01	C1N(C2CC1N(C2)c3cc(ccc3)Cl)c5nc(c4cnccc4)ncc5C#N

Name:

4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL4648691

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).