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BioLiP

PDB CCD ID: 5QJ
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N5 O
InChI: InChI=1S/C25H27N5O/c1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t22-/m0/s1
InChIKey: PNOIRPBZBNYURC-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cn1cnc2c1cc(cc2)c3ccnc(c3)NC[C@@H](CN4CCc5ccccc5C4)O
CACTVS 3.385Cn1cnc2ccc(cc12)c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3
OpenEye OEToolkits 2.0.4Cn1cnc2c1cc(cc2)c3ccnc(c3)NCC(CN4CCc5ccccc5C4)O
CACTVS 3.385Cn1cnc2ccc(cc12)c3ccnc(NC[CH](O)CN4CCc5ccccc5C4)c3
Name:(2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol
ChEMBL: CHEMBL3891092
ZINC: ZINC000218392488
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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