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BioLiP

PDB CCD ID: O5P
Number of entries in BioLiP: 1
Chemical formula: C21 H22 N4 O2
InChI: InChI=1S/C21H22N4O2/c1-15-7-8-22-18(11-15)19-13-20(24-23-19)21(26)25-9-10-27-14-17(25)12-16-5-3-2-4-6-16/h2-8,11,13,17H,9-10,12,14H2,1H3,(H,23,24)/t17-/m1/s1
InChIKey: MZWBXVWTKIKBTJ-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc(n[nH]2)C(=O)N3CCOCC3Cc4ccccc4
CACTVS 3.385Cc1ccnc(c1)c2[nH]nc(c2)C(=O)N3CCOC[C@H]3Cc4ccccc4
ACDLabs 12.01c4(cc(c3cc(C(N2CCOCC2Cc1ccccc1)=O)nn3)ncc4)C
CACTVS 3.385Cc1ccnc(c1)c2[nH]nc(c2)C(=O)N3CCOC[CH]3Cc4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc(n[nH]2)C(=O)N3CCOC[C@H]3Cc4ccccc4
Name:[(3R)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1H-pyrazol-3-yl]methanone
ChEMBL: CHEMBL5208865
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)(download the PDF file).
  • 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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