BioLiP

PDB

BioLiP

PDB CCD ID:

G93

Number of entries in BioLiP:

Chemical formula:

C21 H27 N7 O3

InChI:

InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1

InChIKey:

KGPGFQWBCSZGEL-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N
CACTVS 3.370	CCn1c(nc2c(ncc(OC[CH]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N
ACDLabs 12.01	n1onc(N)c1c2nc4c(n2CC)c(OCC3CCCNC3)cnc4C#CC(O)(C)C
OpenEye OEToolkits 1.7.0	CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC4CCCNC4
OpenEye OEToolkits 1.7.0	CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H]4CCCNC4

Name:

4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3 -yn-2-ol;
GSK690693

ChEMBL:

CHEMBL494089

DrugBank:

DB12745

ZINC:

ZINC000034285211

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).