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BioLiP

PDB CCD ID: 3BM
Number of entries in BioLiP: 1
Chemical formula: C16 H14 Cl F2 I N2 O4
InChI: InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
InChIKey: FCADPEDUULETPK-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)Cl)Nc2c(ccc(c2F)F)C(=O)NOC[C@@H](CO)O
CACTVS 3.341OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl
ACDLabs 10.04Clc2cc(I)ccc2Nc1c(C(=O)NOCC(O)CO)ccc(F)c1F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)Cl)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O
CACTVS 3.341OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl
Name:2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide
ChEMBL: CHEMBL573819
DrugBank: DB07046
ZINC: ZINC000034251101
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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