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BioLiP

PDB CCD ID: RA3
Number of entries in BioLiP: 1
Chemical formula: C17 H17 F N4 O4
InChI: InChI=1S/C17H17FN4O4/c18-9-1-2-12-13(3-9)21-16-15(12)17(20-8-19-16)22-5-10(4-14(24)25)26-11(6-22)7-23/h1-3,8,10-11,23H,4-7H2,(H,24,25)(H,19,20,21)/t10-,11-/m1/s1
InChIKey: XIVZXMMBMNXYDY-GHMZBOCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1CN(C[C@@H](CC(O)=O)O1)c2ncnc3[nH]c4cc(F)ccc4c23
ACDLabs 12.01OCC1CN(CC(CC(=O)O)O1)c1ncnc2[NH]c3cc(F)ccc3c12
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(OC(C4)CO)CC(=O)O
CACTVS 3.385OC[CH]1CN(C[CH](CC(O)=O)O1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@H](O[C@H](C4)CO)CC(=O)O
Name:[(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)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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