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BioLiP

PDB CCD ID: J82
Number of entries in BioLiP: 4
Chemical formula: C19 H22 N4 O3
InChI: InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1
InChIKey: UAXHPOBBKRWJGA-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
CACTVS 3.385
OpenEye OEToolkits 1.9.2		C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
CACTVS 3.385C[CH]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
ACDLabs 12.01O=C1C=C(N=C(N1)CC(=O)N3c2ccccc2CC3C)N4CCOCC4
Name:2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE
ChEMBL: CHEMBL3112866
ZINC: ZINC000068248353
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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