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BioLiP

PDB CCD ID: 2GY
Number of entries in BioLiP: 2
Chemical formula: C26 H29 N5 O2
InChI: InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2OC(C)(C)C(c1ccccc1)N2C5CCC(c4cc(c3ncccn3)c(nc4)N)CC5
CACTVS 3.385CC1(C)OC(=O)N([CH]2CC[CH](CC2)c3cnc(N)c(c3)c4ncccn4)[CH]1c5ccccc5
OpenEye OEToolkits 1.7.6CC1(C(N(C(=O)O1)C2CCC(CC2)c3cc(c(nc3)N)c4ncccn4)c5ccccc5)C
CACTVS 3.385CC1(C)OC(=O)N([C@H]2CC[C@@H](CC2)c3cnc(N)c(c3)c4ncccn4)[C@H]1c5ccccc5
OpenEye OEToolkits 1.7.6CC1([C@@H](N(C(=O)O1)C2CCC(CC2)c3cc(c(nc3)N)c4ncccn4)c5ccccc5)C
Name:(4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
ChEMBL: CHEMBL3099716
ZINC: ZINC000103231388
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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