SEQ2FUN

BioLiP

PDB CCD ID: RIK
Number of entries in BioLiP: 1
Chemical formula: C17 H17 F N4 O3
InChI: InChI=1S/C17H17FN4O3/c18-10-1-3-12-13(7-10)21-16-15(12)17(20-9-19-16)22-5-6-25-11(8-22)2-4-14(23)24/h1,3,7,9,11H,2,4-6,8H2,(H,23,24)(H,19,20,21)/t11-/m1/s1
InChIKey: USMUUUCYHOVMGT-LLVKDONJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
CACTVS 3.385OC(=O)CC[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385OC(=O)CC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@@H](C4)CCC(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)CCC(=O)O
Name:3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid
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).