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BioLiP

PDB CCD ID: KWP
Number of entries in BioLiP: 2
Chemical formula: C17 H16 Cl2 N4 O2
InChI: InChI=1S/C17H16Cl2N4O2/c18-14-2-1-13(9-15(14)19)23-10-12(5-8-24)16(22-23)21-17(25)11-3-6-20-7-4-11/h1-4,6-7,9,12,24H,5,8,10H2,(H,21,22,25)/t12-/m0/s1
InChIKey: XHACMMNMQIKLAQ-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC[C@H]1CN(N=C1NC(=O)c2ccncc2)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1N2CC(C(=N2)NC(=O)c3ccncc3)CCO)Cl)Cl
CACTVS 3.385OCC[CH]1CN(N=C1NC(=O)c2ccncc2)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1N2C[C@@H](C(=N2)NC(=O)c3ccncc3)CCO)Cl)Cl
Name:~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide
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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