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BioLiP

PDB CCD ID: LXU
Number of entries in BioLiP: 2
Chemical formula: C18 H17 N5 O S
InChI: InChI=1S/C18H17N5OS/c1-18(8-2-3-13-14(18)12(9-19)15(21)25-13)17-22-16(23-24-17)10-4-6-11(20)7-5-10/h4-7H,2-3,8,20-21H2,1H3/t18-/m0/s1
InChIKey: OTYSTCZFARVMKT-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4ccc(N)cc4
CACTVS 3.385C[C]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4ccc(N)cc4
OpenEye OEToolkits 2.0.7CC1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccc(cc4)N
OpenEye OEToolkits 2.0.7C[C@@]1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccc(cc4)N
Name:(4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
ChEMBL: CHEMBL5219570
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)(download the PDF file).
  • 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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