BioLiP

PDB

BioLiP

PDB CCD ID:

0SO

Number of entries in BioLiP:

Chemical formula:

C23 H35 N5 O3

InChI:

InChI=1S/C23H35N5O3/c1-16-9-11-17(12-10-16)28-19(15-18(27-28)22(2,3)4)26-20(29)24-13-8-14-25-21(30)31-23(5,6)7/h9-12,15H,8,13-14H2,1-7H3,(H,25,30)(H2,24,26,29)

InChIKey:

NTCPUSCJDOSUEX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OC(C)(C)C)NCCCNC(=O)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCNC(=O)OC(C)(C)C
CACTVS 3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCNC(=O)OC(C)(C)C)C(C)(C)C

Name:

tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate

ChEMBL:

CHEMBL4649097

ZINC:

ZINC000095921132

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).