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BioLiP

PDB CCD ID: VPB
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N3 O4
InChI: InChI=1S/C22H21N3O4/c23-15-17-14-18-19(6-3-8-25(18)16-17)29-21-5-2-1-4-20(21)28-11-7-22(26)24-9-12-27-13-10-24/h1-6,8,14,16H,7,9-13H2
InChIKey: QXEAIZYIBWVAEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCOCC4
ACDLabs 12.01O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21)N1CCOCC1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCC(=O)N2CCOCC2)Oc3cccn4c3cc(c4)C#N
Name:(4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile
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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