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BioLiP

PDB CCD ID: 415
Number of entries in BioLiP: 4
Chemical formula: C18 H22 Cl N3 O2
InChI: InChI=1S/C18H22ClN3O2/c1-24-17-11-14(10-15(19)12-17)13-20-8-5-9-21-18(23)22-16-6-3-2-4-7-16/h2-4,6-7,10-12,20H,5,8-9,13H2,1H3,(H2,21,22,23)
InChIKey: UCQXABGZXQUVHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccccc2
CACTVS 3.370COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
ACDLabs 12.01Clc1cc(cc(OC)c1)CNCCCNC(=O)Nc2ccccc2
Name:1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea
ChEMBL: CHEMBL2159513
ZINC: ZINC000095573697
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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