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BioLiP

PDB CCD ID: WZZ
Number of entries in BioLiP: 1
Chemical formula: C17 H23 N5 O2
InChI: InChI=1S/C17H23N5O2/c1-11(2)19-17(23)24-13-7-6-12(9-13)14-10-16(22-21-14)20-15-5-3-4-8-18-15/h3-5,8,10-13H,6-7,9H2,1-2H3,(H,19,23)(H2,18,20,21,22)/t12-,13+/m0/s1
InChIKey: RNCRMJAZEFHCPK-QWHCGFSZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)NC(=O)O[CH]1CC[CH](C1)c2[nH]nc(Nc3ccccn3)c2
OpenEye OEToolkits 2.0.7CC(C)NC(=O)O[C@@H]1CC[C@@H](C1)c2cc(n[nH]2)Nc3ccccn3
OpenEye OEToolkits 2.0.7CC(C)NC(=O)OC1CCC(C1)c2cc(n[nH]2)Nc3ccccn3
CACTVS 3.385CC(C)NC(=O)O[C@@H]1CC[C@@H](C1)c2[nH]nc(Nc3ccccn3)c2
ACDLabs 12.01CC(C)NC(=O)OC1CCC(C1)c1cc(Nc2ncccc2)n[NH]1
Name:(1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
ChEMBL: CHEMBL5276678
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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