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BioLiP

PDB CCD ID: KJ8
Number of entries in BioLiP: 1
Chemical formula: C31 H31 N5 O3
InChI: InChI=1S/C31H31N5O3/c1-36(2)17-16-26(38)34-24-15-9-14-23(18-24)27-28-30(35-25(19-37)21-10-5-3-6-11-21)32-20-33-31(28)39-29(27)22-12-7-4-8-13-22/h3-15,18,20,25,37H,16-17,19H2,1-2H3,(H,34,38)(H,32,33,35)/t25-/m1/s1
InChIKey: ASCVQXWPIHGQIB-RUZDIDTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)CCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5
OpenEye OEToolkits 1.7.6CN(C)CCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5
OpenEye OEToolkits 1.7.6CN(C)CCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5
CACTVS 3.370CN(C)CCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5
ACDLabs 12.01O=C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)CCN(C)C
Name:N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-beta-alaninamide
ChEMBL: CHEMBL2347963
ZINC: ZINC000095601910
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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