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BioLiP

PDB CCD ID: WS0
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N4 O3
InChI: InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-
InChIKey: FUIYMYNYUHVDPT-HDJSIYSDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC4)CC(=O)O)C
CACTVS 3.385CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[CH]4CC[CH](CC4)CC(O)=O
CACTVS 3.385CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@H]4CC[C@@H](CC4)CC(O)=O
ACDLabs 12.01O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=Nc2c(ncnc2N)OC1(C)C
Name:{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
ChEMBL: CHEMBL473967
ZINC: ZINC000147228368
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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