BioLiP

PDB

BioLiP

PDB CCD ID:

6I6

Number of entries in BioLiP:

Chemical formula:

C18 H19 N5 O2

InChI:

InChI=1S/C18H19N5O2/c1-3-16-21-17(22-25-16)12-4-6-14-11(8-12)5-7-15(14)20-18(24)13-9-19-23(2)10-13/h4,6,8-10,15H,3,5,7H2,1-2H3,(H,20,24)/t15-/m1/s1

InChIKey:

IOVAZWDIRCRMTM-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1onc(n1)c2ccc3[CH](CCc3c2)NC(=O)c4cnn(C)c4
OpenEye OEToolkits 2.0.7	CCc1nc(no1)c2ccc3c(c2)CCC3NC(=O)c4cnn(c4)C
CACTVS 3.385	CCc1onc(n1)c2ccc3[C@@H](CCc3c2)NC(=O)c4cnn(C)c4
OpenEye OEToolkits 2.0.7	CCc1nc(no1)c2ccc3c(c2)CC[C@H]3NC(=O)c4cnn(c4)C

Name:

aficamten;
~{N}-[(1~{R})-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1~{H}-inden-1-yl]-1-methyl-pyrazole-4-carboxamide

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).