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BioLiP

PDB CCD ID: VBB
Number of entries in BioLiP: 1
Chemical formula: C20 H23 Cl N6 O2
InChI: InChI=1S/C20H23ClN6O2/c1-26(2)9-10-29-19(28)18-14(11-13-7-5-4-6-8-13)17(25-27(18)3)15-12-16(21)24-20(22)23-15/h4-8,12H,9-11H2,1-3H3,(H2,22,23,24)
InChIKey: DNOCFTKJMRTNST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(c(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3)C(=O)OCCN(C)C
CACTVS 3.385CN(C)CCOC(=O)c1n(C)nc(c1Cc2ccccc2)c3cc(Cl)nc(N)n3
Name:2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate
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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