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BioLiP Library

PDB CCD ID: 7UB
Number of entries in BioLiP: 1
Chemical formula: C25 H29 N7 O2
InChI: InChI=1S/C25H29N7O2/c1-34-21-6-4-20(5-7-21)32-14-18-13-27-24(26-12-17-2-3-17)29-22(18)25(23(32)33)9-11-31(16-25)15-19-8-10-28-30-19/h4-8,10,13,17H,2-3,9,11-12,14-16H2,1H3,(H,28,30)(H,26,27,29)/t25-/m1/s1
InChIKey: CBHUSCSYQHQLDW-RUZDIDTESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CN(Cc3ccn[NH]3)CC2)C1=O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N2Cc3cnc(nc3C4(C2=O)CCN(C4)Cc5ccn[nH]5)NCC6CC6
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N2Cc3cnc(nc3[C@@]4(C2=O)CCN(C4)Cc5ccn[nH]5)NCC6CC6
CACTVS 3.385COc1ccc(cc1)N2Cc3cnc(NCC4CC4)nc3[C]5(CCN(Cc6[nH]ncc6)C5)C2=O
CACTVS 3.385COc1ccc(cc1)N2Cc3cnc(NCC4CC4)nc3[C@]5(CCN(Cc6[nH]ncc6)C5)C2=O
Name:(3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one
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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