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BioLiP

PDB CCD ID: LR4
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N7 O S
InChI: InChI=1S/C23H27N7OS/c1-14-13-29(3)10-11-30(14)18-8-4-6-16(26-18)21-27-22(31-28-21)23(2)9-5-7-17-19(23)15(12-24)20(25)32-17/h4,6,8,14H,5,7,9-11,13,25H2,1-3H3/t14-,23-/m0/s1
InChIKey: YZNVUBRDUJUVPB-PSLXWICFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[C@H]1CN(CCN1c2cccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)C
CACTVS 3.385C[CH]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
CACTVS 3.385C[C@H]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45
OpenEye OEToolkits 3.1.0.0CC1CN(CCN1c2cccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C)C
Name:(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile;
(4S)-2-azanyl-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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