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BioLiP

PDB CCD ID: OJ5
Number of entries in BioLiP: 2
Chemical formula: C16 H15 Cl N4 O
InChI: InChI=1S/C16H15ClN4O/c17-12-3-1-2-11(8-12)13-9-18-15-14(13)16(20-10-19-15)21-4-6-22-7-5-21/h1-3,8-10H,4-7H2,(H,18,19,20)
InChIKey: ONFLVQULIQDDSN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)c2c[nH]c3c2c(ncn3)N4CCOCC4
Name:4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
ChEMBL: CHEMBL3393355
ZINC: ZINC000210733407
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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