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BioLiP

PDB CCD ID: R0H
Number of entries in BioLiP: 1
Chemical formula: C17 H17 F N4 O3
InChI: InChI=1S/C17H17FN4O3/c1-25-16(24)17(8-23)4-5-22(7-17)15-13-11-3-2-10(18)6-12(11)21-14(13)19-9-20-15/h2-3,6,9,23H,4-5,7-8H2,1H3,(H,19,20,21)/t17-/m1/s1
InChIKey: OVLJZTWXOSQLFV-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7COC(=O)[C@@]1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO
ACDLabs 12.01O=C(OC)C1(CCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12)CO
CACTVS 3.385COC(=O)[C]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7COC(=O)C1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO
Name:methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
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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