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BioLiP

PDB CCD ID: RJ9
Number of entries in BioLiP: 1
Chemical formula: C17 H17 F N4 O2
InChI: InChI=1S/C17H17FN4O2/c18-9-5-6-10-13(7-9)22-16-14(10)15(19-8-20-16)21-12-4-2-1-3-11(12)17(23)24/h5-8,11-12H,1-4H2,(H,23,24)(H2,19,20,21,22)/t11-,12+/m0/s1
InChIKey: VLGDVQRYEOXYDY-NWDGAFQWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C1CCCCC1Nc1ncnc2[NH]c3cc(F)ccc3c12
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCCCC4C(=O)O
CACTVS 3.385OC(=O)[CH]1CCCC[CH]1Nc2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385OC(=O)[C@H]1CCCC[C@H]1Nc2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4CCCC[C@@H]4C(=O)O
Name:(1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid
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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