BioLiP

PDB

BioLiP

PDB CCD ID:

A1I1Z

Number of entries in BioLiP:

Chemical formula:

C22 H25 N7 O2 S

InChI:

InChI=1S/C22H25N7O2S/c1-22(8-3-6-16-17(22)14(11-23)18(24)32-16)20-27-19(28-31-20)15-7-9-25-21(26-15)30-12-13-5-4-10-29(13)2/h7,9,13H,3-6,8,10,12,24H2,1-2H3/t13-,22-/m0/s1

InChIKey:

XLEYQXWFBWKQPF-XMHCIUCPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCC[CH]1COc2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
OpenEye OEToolkits 2.0.7	CC1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccnc(n4)OCC5CCCN5C
CACTVS 3.385	CN1CCC[C@H]1COc2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45
OpenEye OEToolkits 2.0.7	C[C@@]1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccnc(n4)OC[C@@H]5CCCN5C

Name:

(4~{S})-2-azanyl-4-methyl-4-[3-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

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).