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BioLiP

PDB CCD ID: EK9
Number of entries in BioLiP: 1
Chemical formula: C24 H22 N4 O2
InChI: InChI=1S/C24H22N4O2/c1-16-13-26-23(18-10-6-3-7-11-18)28-22(16)19-12-20(25-14-19)24(30)27-21(15-29)17-8-4-2-5-9-17/h2-14,21,25,29H,15H2,1H3,(H,27,30)/t21-/m1/s1
InChIKey: FNNBPGRLZUMRCC-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3ccccc3)c4ccccc4
CACTVS 3.370Cc1cnc(nc1c2c[nH]c(c2)C(=O)N[C@H](CO)c3ccccc3)c4ccccc4
CACTVS 3.370Cc1cnc(nc1c2c[nH]c(c2)C(=O)N[CH](CO)c3ccccc3)c4ccccc4
ACDLabs 12.01O=C(c3cc(c1nc(ncc1C)c2ccccc2)cn3)NC(c4ccccc4)CO
Name:N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
ZINC: ZINC000071788637
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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