BioLiP

PDB

BioLiP

PDB CCD ID:

A1I1P

Number of entries in BioLiP:

Chemical formula:

C22 H24 N6 O S

InChI:

InChI=1S/C22H24N6OS/c1-22(7-3-6-17-18(22)16(13-23)19(24)30-17)21-26-20(27-29-21)14-4-2-5-15(12-14)28-10-8-25-9-11-28/h2,4-5,12,25H,3,6-11,24H2,1H3/t22-/m0/s1

InChIKey:

HUFYCADDKXKQNG-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4cccc(c4)N5CCNCC5
CACTVS 3.385	C[C@@]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4cccc(c4)N5CCNCC5
OpenEye OEToolkits 2.0.7	CC1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4cccc(c4)N5CCNCC5
OpenEye OEToolkits 2.0.7	C[C@@]1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4cccc(c4)N5CCNCC5

Name:

(4~{S})-2-azanyl-4-methyl-4-[3-(3-piperazin-1-ylphenyl)-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).