BioLiP

PDB

BioLiP

PDB CCD ID:

I26

Number of entries in BioLiP:

Chemical formula:

C24 H33 F N4 O3

InChI:

InChI=1S/C24H33FN4O3/c1-6-15-11-18(20(25)19(12-15)32-14-24(2,3)13-29(4)5)21(23(30)31)28-17-9-7-16(8-10-17)22(26)27/h7-12,21,28H,6,13-14H2,1-5H3,(H3,26,27)(H,30,31)/t21-/m1/s1

InChIKey:

ZLPZGXNFKLAJEI-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)C(O)=O
ACDLabs 10.04	O=C(O)C(c1cc(cc(OCC(C)(C)CN(C)C)c1F)CC)Nc2ccc(C(=[N@H])N)cc2
CACTVS 3.341	CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0	[H]/N=C(/c1ccc(cc1)N[C@H](c2cc(cc(c2F)OCC(C)(C)CN(C)C)CC)C(=O)O)\N
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc(cc1)NC(c2cc(cc(c2F)OCC(C)(C)CN(C)C)CC)C(=O)O)N

Name:

(2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC ACID

ZINC:

ZINC000016052582

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).