BioLiP

PDB

BioLiP

PDB CCD ID:

7S7

Number of entries in BioLiP:

Chemical formula:

C22 H28 N6

InChI:

InChI=1S/C22H28N6/c1-14-8-18(27-21(24)10-14)7-6-17-4-3-5-20(26-17)16(13-23)12-19-9-15(2)11-22(25)28-19/h3-5,8-11,16H,6-7,12-13,23H2,1-2H3,(H2,24,27)(H2,25,28)/t16-/m1/s1

InChIKey:

HDTLSUGSWFASAI-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)CCc2cccc(n2)C(Cc3cc(cc(n3)N)C)CN
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)CCc2cccc(n2)[C@H](Cc3cc(cc(n3)N)C)CN
ACDLabs 12.01	n1c(N)cc(cc1CCc2nc(ccc2)C(Cc3nc(N)cc(c3)C)CN)C
CACTVS 3.385	Cc1cc(N)nc(CCc2cccc(n2)[CH](CN)Cc3cc(C)cc(N)n3)c1
CACTVS 3.385	Cc1cc(N)nc(CCc2cccc(n2)[C@@H](CN)Cc3cc(C)cc(N)n3)c1

Name:

6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)propyl)-4-methylpyridin-2-amine

ZINC:

ZINC000098208580

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).