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BioLiP

PDB CCD ID: OHF
Number of entries in BioLiP: 4
Chemical formula: C20 H22 N2 O6
InChI: InChI=1S/C20H22N2O6/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2/t14-/m0/s1
InChIKey: NIWBSQAKKNNWBT-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)OCC2COCCN2C(=O)c3cccnc3CCO)C=O)O
ACDLabs 12.01O=C(N1CCOCC1COc1cccc(O)c1C=O)c1cccnc1CCO
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)OC[C@@H]2COCCN2C(=O)c3cccnc3CCO)C=O)O
CACTVS 3.385OCCc1ncccc1C(=O)N2CCOC[CH]2COc3cccc(O)c3C=O
CACTVS 3.385OCCc1ncccc1C(=O)N2CCOC[C@H]2COc3cccc(O)c3C=O
Name:2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde
ChEMBL: CHEMBL5314424
DrugBank: DB18071
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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