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BioLiP

PDB CCD ID: ZRR
Number of entries in BioLiP: 2
Chemical formula: C22 H28 N10 O
InChI: InChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)16-9-18(11-19(33)10-16)26-22-20-15(3-8-31(20)25-13-24-22)12-30-6-4-17(23)5-7-30/h3,8-11,13-14,17,33H,4-7,12,23H2,1-2H3,(H,24,25,26)
InChIKey: CNACSDYVLFCDEW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)n1nc(nn1)c2cc(cc(c2)O)Nc3c4c(ccn4ncn3)CN5CCC(CC5)N
CACTVS 3.385CC(C)n1nnc(n1)c2cc(O)cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2
ACDLabs 12.01CC(C)n1nc(nn1)c1cc(O)cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c32)c1
Name:(5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol
ChEMBL: CHEMBL4541595
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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