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BioLiP

PDB CCD ID: QK6
Number of entries in BioLiP: 1
Chemical formula: C16 H15 F N4 O3
InChI: InChI=1S/C16H15FN4O3/c17-9-1-2-11-12(5-9)20-15-14(11)16(19-8-18-15)21-3-4-24-10(7-21)6-13(22)23/h1-2,5,8,10H,3-4,6-7H2,(H,22,23)(H,18,19,20)/t10-/m1/s1
InChIKey: ZSSRFZSFZVHJBJ-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)CC(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@@H](C4)CC(=O)O
CACTVS 3.385OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
ACDLabs 12.01O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
Name:[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic 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).
  • 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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