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BioLiP

PDB CCD ID: 70P
Number of entries in BioLiP: 4
Chemical formula: C18 H22 N4 O2
InChI: InChI=1S/C18H22N4O2/c1-12(2)15-11-24-18(23)22(15)16-9-10-19-17(21-16)20-13(3)14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,19,20,21)/t13-,15+/m0/s1
InChIKey: CUTPLPKYQGWUBC-DZGCQCFKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3ccccc3)n2
OpenEye OEToolkits 2.0.5CC(C)C1COC(=O)N1c2ccnc(n2)NC(C)c3ccccc3
ACDLabs 12.01c1cccc(c1)C(C)Nc2nccc(n2)N3C(COC3=O)C(C)C
OpenEye OEToolkits 2.0.5C[C@@H](c1ccccc1)Nc2nccc(n2)N3[C@H](COC3=O)C(C)C
CACTVS 3.385CC(C)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3ccccc3)n2
Name:(4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
ChEMBL: CHEMBL3672097
ZINC: ZINC000142143087
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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