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BioLiP

PDB CCD ID: RI7
Number of entries in BioLiP: 1
Chemical formula: C17 H17 F N4 O3
InChI: InChI=1S/C17H17FN4O3/c1-24-14(23)7-11-8-22(4-5-25-11)17-15-12-3-2-10(18)6-13(12)21-16(15)19-9-20-17/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,19,20,21)/t11-/m0/s1
InChIKey: MJWKGJBWQCLDGE-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
OpenEye OEToolkits 2.0.7COC(=O)CC1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F
OpenEye OEToolkits 2.0.7COC(=O)C[C@H]1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F
CACTVS 3.385COC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385COC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
Name:methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
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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