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BioLiP

PDB CCD ID: ULZ
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Br N4 O
InChI: InChI=1S/C18H19BrN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2
InChIKey: LPEIQZYVQYBIQO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4
CACTVS 3.385Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
Name:4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
ChEMBL: CHEMBL5209191
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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