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BioLiP

PDB CCD ID: RQC
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N5 O4
InChI: InChI=1S/C14H17N5O4/c1-18-12-9(6-15-18)13(21)17-10(16-12)2-3-11(20)19-5-4-8(7-19)14(22)23/h6,8H,2-5,7H2,1H3,(H,22,23)(H,16,17,21)/t8-/m1/s1
InChIKey: DQMGMSFESKLRGX-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2c(cn1)C(=O)NC(=N2)CCC(=O)N3CC[C@H](C3)C(=O)O
CACTVS 3.385Cn1ncc2C(=O)NC(=Nc12)CCC(=O)N3CC[C@H](C3)C(O)=O
OpenEye OEToolkits 2.0.7Cn1c2c(cn1)C(=O)NC(=N2)CCC(=O)N3CCC(C3)C(=O)O
CACTVS 3.385Cn1ncc2C(=O)NC(=Nc12)CCC(=O)N3CC[CH](C3)C(O)=O
ACDLabs 12.01O=C(O)C1CCN(C1)C(=O)CCC1=Nc2c(cnn2C)C(=O)N1
Name:(3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid
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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