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BioLiP

PDB CCD ID: 7MY
Number of entries in BioLiP: 3
Chemical formula: C28 H31 N5 O2
InChI: InChI=1S/C28H31N5O2/c1-28(2)22-16-29-27(30-19-8-5-7-18(15-19)17-32-13-3-4-14-32)31-25(22)33(26(28)35)23-12-11-21-20(23)9-6-10-24(21)34/h5-10,15-16,23,34H,3-4,11-14,17H2,1-2H3,(H,29,30,31)/t23-/m0/s1
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(c2cnc(nc2N(C1=O)C3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C
ACDLabs 12.01c21nc(ncc1C(C)(C(N2C3CCc4c3cccc4O)=O)C)Nc6cc(CN5CCCC5)ccc6
CACTVS 3.385CC1(C)C(=O)N([CH]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14
CACTVS 3.385CC1(C)C(=O)N([C@H]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14
OpenEye OEToolkits 2.0.6CC1(c2cnc(nc2N(C1=O)[C@H]3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C
Name:7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
ChEMBL: CHEMBL5305160
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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