BioLiP

PDB

BioLiP

PDB CCD ID:

9W1

Number of entries in BioLiP:

Chemical formula:

C20 H22 N6 O3

InChI:

InChI=1S/C20H22N6O3/c1-12-8-15(23-14-4-3-5-16(9-14)28-2)10-17(22-12)13-6-7-26(11-13)20(27)18-19(21)25-29-24-18/h3-5,8-10,13H,6-7,11H2,1-2H3,(H2,21,25)(H,22,23)/t13-/m1/s1

InChIKey:

BJUGLSYIEXNITK-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(Nc2cc(C)nc(c2)[C@@H]3CCN(C3)C(=O)c4nonc4N)c1
ACDLabs 12.01	n1onc(c1C(N2CC(CC2)c3cc(cc(n3)C)Nc4cc(ccc4)OC)=O)N
OpenEye OEToolkits 2.0.6	Cc1cc(cc(n1)[C@@H]2CCN(C2)C(=O)c3c(non3)N)Nc4cccc(c4)OC
OpenEye OEToolkits 2.0.6	Cc1cc(cc(n1)C2CCN(C2)C(=O)c3c(non3)N)Nc4cccc(c4)OC
CACTVS 3.385	COc1cccc(Nc2cc(C)nc(c2)[CH]3CCN(C3)C(=O)c4nonc4N)c1

Name:

(4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone

ZINC:

ZINC000257207887

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).