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BioLiP

PDB CCD ID: O5G
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N4 O3
InChI: InChI=1S/C22H24N4O3/c1-15-7-8-23-18(11-15)19-13-20(25-24-19)22(27)26-9-10-29-14-17(26)12-16-5-3-4-6-21(16)28-2/h3-8,11,13,17H,9-10,12,14H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKey: FTBXWZMCYGGBTG-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4ccccc4OC
ACDLabs 12.01c3(C(N2CCOCC2Cc1ccccc1OC)=O)cc(nn3)c4cc(ccn4)C
CACTVS 3.385COc1ccccc1C[CH]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOCC3Cc4ccccc4OC
CACTVS 3.385COc1ccccc1C[C@@H]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4
Name:{(3R)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
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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