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BioLiP

PDB CCD ID: VY4
Number of entries in BioLiP: 1
Chemical formula: C24 H34 N8 O3
InChI: InChI=1S/C24H34N8O3/c1-23(2,3)35-22(33)31-8-6-24(4,15-31)32-7-5-17-18(16-13-26-20(25)27-14-16)28-21(29-19(17)32)30-9-11-34-12-10-30/h13-14H,5-12,15H2,1-4H3,(H2,25,26,27)/t24-/m0/s1
InChIKey: MEWKDLGRKBRJAF-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N1CC[C@@](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
CACTVS 3.385CC(C)(C)OC(=O)N1CC[C](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
OpenEye OEToolkits 2.0.7CC1(CCN(C1)C(=O)OC(C)(C)C)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5
OpenEye OEToolkits 2.0.7C[C@@]1(CCN(C1)C(=O)OC(C)(C)C)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5
ACDLabs 12.01c1c(cnc(n1)N)c5c2c(N(CC2)C3(CCN(C(OC(C)(C)C)=O)C3)C)nc(N4CCOCC4)n5
Name:tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
ChEMBL: CHEMBL3901131
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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