BioLiP

PDB

BioLiP

PDB CCD ID:

Q16

Number of entries in BioLiP:

Chemical formula:

C19 H27 N5 O2

InChI:

InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m1/s1

InChIKey:

NUKSCYDKRQJOFO-PBHICJAKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(N)nc(COC[C@H]2C[C@@H](CN2)OCc3cc(C)cc(N)n3)c1
ACDLabs 12.01	n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3)C
OpenEye OEToolkits 1.9.2	Cc1cc(nc(c1)N)COCC2CC(CN2)OCc3cc(cc(n3)N)C
CACTVS 3.385	Cc1cc(N)nc(COC[CH]2C[CH](CN2)OCc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.9.2	Cc1cc(nc(c1)N)COC[C@H]2C[C@@H](CN2)OCc3cc(cc(n3)N)C

Name:

6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine

ChEMBL:

CHEMBL3109188

ZINC:

ZINC000098209329

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).