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BioLiP

PDB CCD ID: 7QI
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N3 O
InChI: InChI=1S/C17H17N3O/c18-10-15-9-13(4-5-16(15)19)12-2-1-3-14(8-12)17-11-21-7-6-20-17/h1-5,8-9,17,20H,6-7,11,19H2/t17-/m0/s1
InChIKey: RZHAJCGWKKXEGM-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(cc1C#N)c2cccc(c2)[CH]3COCCN3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C2COCCN2)c3ccc(c(c3)C#N)N
CACTVS 3.385Nc1ccc(cc1C#N)c2cccc(c2)[C@@H]3COCCN3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)[C@@H]2COCCN2)c3ccc(c(c3)C#N)N
Name:2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile
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)(download the PDF file).
  • 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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