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BioLiP

PDB CCD ID: 6ZN
Number of entries in BioLiP: 2
Chemical formula: C26 H25 N5 O3
InChI: InChI=1S/C26H25N5O3/c32-23(18-5-6-22-24(13-18)34-26(33)30-22)8-10-31-9-7-21-19(15-31)14-27-25(29-21)28-20-11-16-3-1-2-4-17(16)12-20/h1-6,13-14,20H,7-12,15H2,(H,30,33)(H,27,28,29)
InChIKey: XQEZVPRVJMIIGM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c6c(ccc1C(CCN3Cc2cnc(nc2CC3)NC5Cc4ccccc4C5)=O)NC(=O)O6
OpenEye OEToolkits 2.0.5c1ccc2c(c1)CC(C2)Nc3ncc4c(n3)CCN(C4)CCC(=O)c5ccc6c(c5)OC(=O)N6
CACTVS 3.385O=C1Nc2ccc(cc2O1)C(=O)CCN3CCc4nc(NC5Cc6ccccc6C5)ncc4C3
Name:6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one
ChEMBL: CHEMBL4549771
ZINC: ZINC000584905236
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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