SEQ2FUN

BioLiP

PDB CCD ID: A1BKH
Number of entries in BioLiP: 1
Chemical formula: C18 H20 F N5 O
InChI: InChI=1S/C18H20FN5O/c1-20-18(25)12-4-2-3-5-13(12)23-16-15-11-7-6-10(19)8-14(11)24-17(15)22-9-21-16/h6-9,12-13H,2-5H2,1H3,(H,20,25)(H2,21,22,23,24)/t12-,13+/m1/s1
InChIKey: ZBDNRIOHABEATK-OLZOCXBDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CNC(=O)C1CCCCC1Nc2c3c4ccc(cc4[nH]c3ncn2)F
OpenEye OEToolkits 3.1.0.0CNC(=O)[C@@H]1CCCC[C@@H]1Nc2c3c4ccc(cc4[nH]c3ncn2)F
CACTVS 3.385CNC(=O)[C@@H]1CCCC[C@@H]1Nc2ncnc3[nH]c4cc(F)ccc4c23
ACDLabs 14.52CNC(=O)C1CCCCC1Nc1ncnc2[NH]c3cc(F)ccc3c12
CACTVS 3.385CNC(=O)[CH]1CCCC[CH]1Nc2ncnc3[nH]c4cc(F)ccc4c23
Name:(1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylcyclohexane-1-carboxamide
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).