BioLiP

PDB

BioLiP

PDB CCD ID:

1Q6

Number of entries in BioLiP:

Chemical formula:

C17 H25 N5 O2

InChI:

InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m0/s1

InChIKey:

FVCUZJIKIIWHJD-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)COC[C@H](CN)OCc2cc(cc(n2)N)C
CACTVS 3.370	Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)n2)c1
CACTVS 3.370	Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)cc(N)n2)c1
ACDLabs 12.01	n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C

Name:

6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)

ChEMBL:

CHEMBL2430143

ZINC:

ZINC000095921102

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).