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BioLiP

PDB CCD ID: 1M7
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N5 O
InChI: InChI=1S/C19H21N5O/c1-18(2)7-13-5-4-12(14-8-21-11-22-9-14)6-15(13)19(10-18)16(25)24(3)17(20)23-19/h4-6,8-9,11H,7,10H2,1-3H3,(H2,20,23)/t19-/m1/s1
InChIKey: UPOMBIAVTOFWMY-LJQANCHMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1N(C(=NC14c3c(ccc(c2cncnc2)c3)CC(C4)(C)C)N)C
OpenEye OEToolkits 1.7.6CC1(Cc2ccc(cc2[C@]3(C1)C(=O)N(C(=N3)N)C)c4cncnc4)C
OpenEye OEToolkits 1.7.6CC1(Cc2ccc(cc2C3(C1)C(=O)N(C(=N3)N)C)c4cncnc4)C
CACTVS 3.370CN1C(=N[C@@]2(CC(C)(C)Cc3ccc(cc23)c4cncnc4)C1=O)N
CACTVS 3.370CN1C(=N[C]2(CC(C)(C)Cc3ccc(cc23)c4cncnc4)C1=O)N
Name:(4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one
ChEMBL: CHEMBL2349470
ZINC: ZINC000095603140
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)(download the PDF file).
  • 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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