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BioLiP

PDB CCD ID: 3ED
Number of entries in BioLiP: 2
Chemical formula: C20 H24 Cl2 N4 O2
InChI: InChI=1S/C20H24Cl2N4O2/c1-12-19(23)20(11-28-12)6-8-25(9-7-20)16-10-17(27)26(13(2)24-16)15-5-3-4-14(21)18(15)22/h3-5,10,12,19H,6-9,11,23H2,1-2H3/t12-,19+/m0/s1
InChIKey: WYUIJDCKOPRFJO-HXPMCKFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[CH]1N
CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[C@@H]1N
OpenEye OEToolkits 2.0.7C[C@H]1[C@H](C2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(c4Cl)Cl)CO1)N
ACDLabs 12.01Clc1cccc(c1Cl)N1C(=O)C=C(N=C1C)N1CCC2(CC1)COC(C)C2N
OpenEye OEToolkits 2.0.7CC1C(C2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(c4Cl)Cl)CO1)N
Name:6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one
ChEMBL: CHEMBL5196403
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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