SEQ2FUN

BioLiP

PDB CCD ID: N3P
Number of entries in BioLiP: 4
Chemical formula: C17 H13 Cl N O5 P
InChI: InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)
InChIKey: RQAQWBFHPMSXKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc3ccc(NC(=O)c2cc1ccccc1cc2OP(=O)(O)O)cc3
OpenEye OEToolkits 1.5.0c1ccc2cc(c(cc2c1)C(=O)Nc3ccc(cc3)Cl)OP(=O)(O)O
CACTVS 3.341O[P](O)(=O)Oc1cc2ccccc2cc1C(=O)Nc3ccc(Cl)cc3
Name:N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE
ChEMBL: CHEMBL1234585
DrugBank: DB08240
ZINC: ZINC000002168663
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).