BioLiP

PDB

BioLiP

PDB CCD ID:

4RC

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl2 F N6

InChI:

InChI=1S/C18H19Cl2FN6/c19-10-8-11-13(4-7-23-16(11)12(20)9-10)22-5-1-6-24-18-25-14-2-3-15(21)26-17(14)27-18/h2-3,8-9,13,22-23H,1,4-7H2,(H2,24,25,26,27)/t13-/m1/s1

InChIKey:

FPNBGOOGFIKSDR-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc2nc(NCCCN[C@@H]3CCNc4c(Cl)cc(Cl)cc34)[nH]c2n1
OpenEye OEToolkits 1.9.2	c1cc(nc2c1nc([nH]2)NCCCN[C@@H]3CCNc4c3cc(cc4Cl)Cl)F
CACTVS 3.385	Fc1ccc2nc(NCCCN[CH]3CCNc4c(Cl)cc(Cl)cc34)[nH]c2n1
ACDLabs 12.01	c1c(nc2c(c1)nc(n2)NCCCNC4CCNc3c(cc(Cl)cc34)Cl)F
OpenEye OEToolkits 1.9.2	c1cc(nc2c1nc([nH]2)NCCCNC3CCNc4c3cc(cc4Cl)Cl)F

Name:

N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

ChEMBL:

CHEMBL5288670

ZINC:

ZINC000584904887

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).