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BioLiP

PDB CCD ID: KJR
Number of entries in BioLiP: 1
Chemical formula: C28 H24 N4 O3
InChI: InChI=1S/C28H24N4O3/c1-18(34)31-22-14-8-13-21(15-22)24-25-27(32-23(16-33)19-9-4-2-5-10-19)29-17-30-28(25)35-26(24)20-11-6-3-7-12-20/h2-15,17,23,33H,16H2,1H3,(H,31,34)(H,29,30,32)/t23-/m1/s1
InChIKey: QTVUEQZXBRDKNW-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5
OpenEye OEToolkits 1.7.6CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5
CACTVS 3.370CC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5
CACTVS 3.370CC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5
ACDLabs 12.01O=C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)C
Name:N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide
ChEMBL: CHEMBL2347965
ZINC: ZINC000095604151
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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