BioLiP

PDB

BioLiP

PDB CCD ID:

A1A1A

Number of entries in BioLiP:

Chemical formula:

C22 H26 N6 O2

InChI:

InChI=1S/C22H26N6O2/c1-5-18(23)15-9-14(30-4)10-16-17(15)11-27(22(16)29)20-8-6-7-19(25-20)21-26-24-12-28(21)13(2)3/h6-10,12-13,18H,5,11,23H2,1-4H3/t18-/m1/s1

InChIKey:

RZQJOYYOKXRGDK-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@H](N)c1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4C(C)C
ACDLabs 12.01	CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cc(cc2C(N)CC)OC)C1=O
OpenEye OEToolkits 2.0.7	CC[C@H](c1cc(cc2c1CN(C2=O)c3cccc(n3)c4nncn4C(C)C)OC)N
OpenEye OEToolkits 2.0.7	CCC(c1cc(cc2c1CN(C2=O)c3cccc(n3)c4nncn4C(C)C)OC)N
CACTVS 3.385	CC[CH](N)c1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4C(C)C

Name:

4-[(1R)-1-aminopropyl]-6-methoxy-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one

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).