SEQ2FUN

BioLiP

PDB CCD ID: W0C
Number of entries in BioLiP: 1
Chemical formula: C11 H17 N3 O
InChI: InChI=1S/C11H17N3O/c1-3-9(4-2)13-11(15)14-10-6-5-7-12-8-10/h5-9H,3-4H2,1-2H3,(H2,13,14,15)
InChIKey: AVWZCVALHDIHNF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cccnc1)NC(CC)CC
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCC(CC)NC(=O)Nc1cccnc1
Name:N-(pentan-3-yl)-N'-(pyridin-3-yl)urea
ZINC: ZINC000044889802
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).