BioLiP

PDB

BioLiP

PDB CCD ID:

9HL

Number of entries in BioLiP:

Chemical formula:

C19 H20 F N5

InChI:

InChI=1S/C19H20FN5/c20-16-3-1-2-14(10-16)18-11-15(18)12-21-6-4-17-5-7-23-19(24-17)25-9-8-22-13-25/h1-3,5,7-10,13,15,18,21H,4,6,11-12H2/t15-,18-/m0/s1

InChIKey:

GLFSJKKKONEYJI-YJBOKZPZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1cccc(c1)C2CC2CNCCc3nc(ncc3)n4ccnc4
CACTVS 3.385	Fc1cccc(c1)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)F)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)F)C2CC2CNCCc3ccnc(n3)n4ccnc4
CACTVS 3.385	Fc1cccc(c1)[CH]2C[CH]2CNCCc3ccnc(n3)n4ccnc4

Name:

N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine;
2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)-N-(2-(3-FLUOROPHENYL)CYCLOPROPYLMETHYL)ETHAN-1-AMINE

ZINC:

ZINC000263620465

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).