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BioLiP Library

PDB CCD ID: 90V
Number of entries in BioLiP: 4
Chemical formula: C15 H22 N4 O2
InChI: InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
InChIKey: CXEXTVGTDZRKJS-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(C)c1cc([nH]n1)C(=O)N2CC[C@H](C2)NC(=O)C3CC3
CACTVS 3.385CC(C)c1cc([nH]n1)C(=O)N2CC[CH](C2)NC(=O)C3CC3
ACDLabs 12.01c1(C(C)C)nnc(c1)C(N2CCC(C2)NC(C3CC3)=O)=O
OpenEye OEToolkits 2.0.6CC(C)c1cc([nH]n1)C(=O)N2CCC(C2)NC(=O)C3CC3
Name:N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
ChEMBL: CHEMBL4088737
ZINC: ZINC000521836460
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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