BioLiP

PDB

BioLiP

PDB CCD ID:

AQ5

Number of entries in BioLiP:

Chemical formula:

C20 H24 N6

InChI:

InChI=1S/C20H24N6/c1-2-8-25-20(6-1)7-3-11-26(13-20)17-5-10-22-19-18(17)15(12-23-19)16-4-9-21-14-24-16/h4-5,9-10,12,14,25H,1-3,6-8,11,13H2,(H,22,23)/t20-/m0/s1

InChIKey:

UELSMLDRSQFVHG-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1
CACTVS 3.385	C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1
OpenEye OEToolkits 2.0.6	c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[nH]2)c5ccncn5
OpenEye OEToolkits 2.0.6	c1cnc2c(c1N3CCC[C@]4(C3)CCCCN4)c(c[nH]2)c5ccncn5

Name:

(6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane

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).