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BioLiP

PDB CCD ID: V9H
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N4 O3
InChI: InChI=1S/C20H26N4O3/c1-13(14-6-4-3-5-7-14)24-18(12-17(23-24)19(26)21-2)20(27)22-15-8-10-16(25)11-9-15/h3-7,12-13,15-16,25H,8-11H2,1-2H3,(H,21,26)(H,22,27)/t13-,15-,16-/m0/s1
InChIKey: LEXSRVMWXAFLMV-BPUTZDHNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CCC(CC3)O
CACTVS 3.385CNC(=O)c1cc(n(n1)[C@@H](C)c2ccccc2)C(=O)N[C@H]3CC[C@H](O)CC3
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CCC(CC3)O
CACTVS 3.385CNC(=O)c1cc(n(n1)[CH](C)c2ccccc2)C(=O)N[CH]3CC[CH](O)CC3
Name:3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide;
N5-((1r,4S)-4-hydroxycyclohexyl)-N3-methyl-1-((S)-1-phenylethyl)-1H-pyrazole-3,5-dicarboxamide
ChEMBL: CHEMBL4854042
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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