SEQ2FUN

BioLiP

PDB CCD ID: A1BKO
Number of entries in BioLiP: 1
Chemical formula: C15 H15 F N4 O
InChI: InChI=1S/C15H15FN4O/c1-15(5-9(21)6-15)20-14-12-10-3-2-8(16)4-11(10)19-13(12)17-7-18-14/h2-4,7,9,21H,5-6H2,1H3,(H2,17,18,19,20)/t9-,15+
InChIKey: IQAXREQWKJSAIL-DXPFQBAHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]1(C[CH](O)C1)Nc2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385C[C@@]1(C[C@@H](O)C1)Nc2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 3.1.0.0CC1(CC(C1)O)Nc2c3c4ccc(cc4[nH]c3ncn2)F
ACDLabs 14.52OC1CC(C)(C1)Nc1ncnc2[NH]c3cc(F)ccc3c12
Name:(1s,3s)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylcyclobutan-1-ol
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).