SEQ2FUN

BioLiP

PDB CCD ID: A1I1R
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N8 O S
InChI: InChI=1S/C21H24N8OS/c1-12-11-24-8-9-29(12)20-25-7-5-14(26-20)18-27-19(30-28-18)21(2)6-3-4-15-16(21)13(10-22)17(23)31-15/h5,7,12,24H,3-4,6,8-9,11,23H2,1-2H3/t12-,21-/m0/s1
InChIKey: QNZGWBDPZZTGGM-QKVFXAPYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CNCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45
OpenEye OEToolkits 2.0.7C[C@H]1CNCCN1c2nccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C
OpenEye OEToolkits 2.0.7CC1CNCCN1c2nccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C
CACTVS 3.385C[CH]1CNCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
Name:(4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methylpiperazin-1-yl]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).