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BioLiP

PDB CCD ID: UMT
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N4 O
InChI: InChI=1S/C18H20N4O/c1-2-4-17-16(3-1)14(13-20-17)5-6-15-7-8-19-18(21-15)22-9-11-23-12-10-22/h1-4,7-8,13,20H,5-6,9-12H2
InChIKey: UEMXDZGQUZIRAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4
CACTVS 3.385C1CN(CCO1)c2nccc(CCc3c[nH]c4ccccc34)n2
Name:4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
ChEMBL: CHEMBL5202939
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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