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BioLiP

PDB CCD ID: SHX
Number of entries in BioLiP: 1
Chemical formula: C19 H18 Cl N5 O
InChI: InChI=1S/C19H18ClN5O/c1-12-16(20)19(25-18(23-12)14-9-5-6-10-22-14)24-15(17(21)26)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,21,26)(H,23,24,25)/t15-/m1/s1
InChIKey: SELSGPMCFPHSDG-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1nc(nc(N[C@H](Cc2ccccc2)C(N)=O)c1Cl)c3ccccn3
CACTVS 3.370Cc1nc(nc(N[CH](Cc2ccccc2)C(N)=O)c1Cl)c3ccccn3
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccccn2)N[C@H](Cc3ccccc3)C(=O)N)Cl
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccccn2)NC(Cc3ccccc3)C(=O)N)Cl
ACDLabs 12.01O=C(N)C(Nc1nc(nc(c1Cl)C)c2ncccc2)Cc3ccccc3
Name:Nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-D-phenylalaninamide
ZINC: ZINC000098209409
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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