BioLiP

PDB

BioLiP

PDB CCD ID:

ELW

Number of entries in BioLiP:

Chemical formula:

C20 H14 F N5 O3

InChI:

InChI=1S/C20H14FN5O3/c1-25-9-7-20(29,19(25)28)6-4-12-5-8-23-16(10-12)26-15-3-2-13(21)11-14(15)17(24-26)18(22)27/h2-3,5,7-11,29H,1H3,(H2,22,27)/t20-/m0/s1

InChIKey:

ZZMZSZVGWQGKCR-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1C=C[C@](C1=O)(C#Cc2ccnc(c2)n3c4ccc(cc4c(n3)C(=O)N)F)O
CACTVS 3.385	CN1C=C[C@@](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O
CACTVS 3.385	CN1C=C[C](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O
OpenEye OEToolkits 2.0.6	CN1C=CC(C1=O)(C#Cc2ccnc(c2)n3c4ccc(cc4c(n3)C(=O)N)F)O

Name:

5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide

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).