SEQ2FUN

BioLiP

PDB CCD ID: A1BI5
Number of entries in BioLiP: 2
Chemical formula: C14 H12 N4 O
InChI: InChI=1S/C14H12N4O/c1-9-6-11-7-10(2-3-13(11)19-9)12-4-5-15-14-16-8-17-18(12)14/h2-5,7-9H,6H2,1H3/t9-/m0/s1
InChIKey: BPKWKBIVZRWWQO-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[C@H]1Cc2cc(ccc2O1)c3ccnc4n3ncn4
CACTVS 3.385C[CH]1Cc2cc(ccc2O1)c3ccnc4ncnn34
CACTVS 3.385C[C@H]1Cc2cc(ccc2O1)c3ccnc4ncnn34
OpenEye OEToolkits 3.1.0.0CC1Cc2cc(ccc2O1)c3ccnc4n3ncn4
ACDLabs 14.52CC1Cc2cc(ccc2O1)c1ccnc2ncnn21
Name:(7P,8S)-7-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl][1,2,4]triazolo[1,5-a]pyrimidine
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).