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BioLiP

PDB CCD ID: OOD
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N7 O3
InChI: InChI=1S/C23H23N7O3/c1-23(2,3)19-13-20(30(26-19)18-7-5-4-6-8-18)25-21(31)14-33-22(32)16-9-11-17(12-10-16)29-15-24-27-28-29/h4-13,15H,14H2,1-3H3,(H,25,31)
InChIKey: PRZQRZSCFWKYBL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)COC(=O)c3ccc(cc3)n4cnnn4
ACDLabs 12.01C(=O)(OCC(Nc1n(nc(C(C)(C)C)c1)c2ccccc2)=O)c3ccc(cc3)n4cnnn4
CACTVS 3.385CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(cc2)n3cnnn3)n(n1)c4ccccc4
Name:2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
ChEMBL: CHEMBL4447685
ZINC: ZINC000013097356
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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