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BioLiP

PDB CCD ID: GP6
Number of entries in BioLiP: 1
Chemical formula: C14 H13 Cl N4 O
InChI: InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)
InChIKey: HQWKMDKTTCPCMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)NC(=O)Nc2ccc(cc2)Cl)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)NC(=O)Nc2ccc(cc2)Cl)/N
ACDLabs 10.04Clc2ccc(NC(=O)Nc1ccc(C(=[N@H])N)cc1)cc2
CACTVS 3.341NC(=N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Name:1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA
DrugBank: DB04336
ZINC: ZINC000002047873
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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