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BioLiP

PDB CCD ID: R0L
Number of entries in BioLiP: 2
Chemical formula: C15 H13 F N4 O3
InChI: InChI=1S/C15H13FN4O3/c16-8-1-2-9-10(5-8)19-13-12(9)14(18-7-17-13)20-3-4-23-11(6-20)15(21)22/h1-2,5,7,11H,3-4,6H2,(H,21,22)(H,17,18,19)/t11-/m1/s1
InChIKey: LNMHSQWGJNVQMD-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@H](C4)C(=O)O
ACDLabs 12.01O=C(O)C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
CACTVS 3.385OC(=O)[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)C(=O)O
CACTVS 3.385OC(=O)[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
Name:(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-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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