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BioLiP

PDB CCD ID: OMJ
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N2 O5
InChI: InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m0/s1
InChIKey: AJUGJYIFDAVOIF-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C1COCCN1C(=O)Cc3ccc(Oc2cc(C)c(cc2)C#N)cc3)O
CACTVS 3.385Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@H]3C(O)=O)cc2)ccc1C#N
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@H]3C(=O)O
CACTVS 3.385Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O
Name:(3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
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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