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BioLiP

PDB CCD ID: 0ST
Number of entries in BioLiP: 1
Chemical formula: C21 H31 N5 O2
InChI: InChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27)
InChIKey: WTTXDKWUUKCBRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCN1CCOCC1)Nc3cc(nn3c2ccc(cc2)C)C(C)(C)C
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3
Name:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea
ChEMBL: CHEMBL3401550
ZINC: ZINC000095921133
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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