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BioLiP

PDB CCD ID: VFS
Number of entries in BioLiP: 9
Chemical formula: C19 H19 N3 O3
InChI: InChI=1S/C19H19N3O3/c1-25-18-9-14(7-8-16(18)15-10-20-21-11-15)19(24)22-17(12-23)13-5-3-2-4-6-13/h2-11,17,23H,12H2,1H3,(H,20,21)(H,22,24)/t17-/m1/s1
InChIKey: CXWOMMUYWIPPCD-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(c(ccc(C(=O)NC(CO)c1ccccc1)c2)c3cnnc3)OC
CACTVS 3.385COc1cc(ccc1c2c[nH]nc2)C(=O)N[CH](CO)c3ccccc3
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COc1cc(ccc1c2c[nH]nc2)C(=O)N[C@H](CO)c3ccccc3
OpenEye OEToolkits 2.0.7COc1cc(ccc1c2c[nH]nc2)C(=O)NC(CO)c3ccccc3
Name:N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
ChEMBL: CHEMBL3955445
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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