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BioLiP

PDB CCD ID: 3V0
Number of entries in BioLiP: 1
Chemical formula: C17 H15 F I N3 O5
InChI: InChI=1S/C17H15FIN3O5/c18-12-5-9(19)1-2-13(12)21-15-11-6-20-4-3-14(11)27-16(15)17(25)22-26-8-10(24)7-23/h1-6,10,21,23-24H,7-8H2,(H,22,25)/t10-/m1/s1
InChIKey: MOKOPMFVODBALH-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1I)F)Nc2c3cnccc3oc2C(=O)NOCC(CO)O
OpenEye OEToolkits 1.7.6c1cc(c(cc1I)F)Nc2c3cnccc3oc2C(=O)NOC[C@@H](CO)O
CACTVS 3.370OC[C@@H](O)CONC(=O)c1oc2ccncc2c1Nc3ccc(I)cc3F
CACTVS 3.370OC[CH](O)CONC(=O)c1oc2ccncc2c1Nc3ccc(I)cc3F
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2c3c(oc2C(=O)NOCC(O)CO)ccnc3
Name:N-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxamide
ChEMBL: CHEMBL2087077
ZINC: ZINC000084739958
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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