BioLiP

PDB

BioLiP

PDB CCD ID:

P7B

Number of entries in BioLiP:

Chemical formula:

C25 H28 N4 O3 S

InChI:

InChI=1S/C25H28N4O3S/c1-25(2,3)20-15-18(23(31)29-13-11-21(30)26-12-14-29)22(33-20)28-24(32)27-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H,26,30)(H2,27,28,32)

InChIKey:

SNHWMEWYAPKRQL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc2sc(cc2C(=O)N1CCC(=O)NCC1)C(C)(C)C)Nc4c3ccccc3ccc4
CACTVS 3.370	CC(C)(C)c1sc(NC(=O)Nc2cccc3ccccc23)c(c1)C(=O)N4CCNC(=O)CC4
OpenEye OEToolkits 1.7.0	CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc3c2cccc3)C(=O)N4CCC(=O)NCC4

Name:

1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea

ChEMBL:

CHEMBL1929215

ZINC:

ZINC000035921529

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).