BioLiP

PDB

BioLiP

PDB CCD ID:

GIS

Number of entries in BioLiP:

Chemical formula:

C12 H14 Cl N3 O4

InChI:

InChI=1S/C12H14ClN3O4/c1-2-20-11(19)9(13)7-4-3-6(16-12(14)15)5-8(7)10(17)18/h3-5,9H,2H2,1H3,(H,17,18)(H4,14,15,16)/t9-/m0/s1

InChIKey:

HIYFNBISGUASFH-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCOC(=O)C(c1ccc(cc1C(=O)O)NC(=N)N)Cl
OpenEye OEToolkits 1.5.0	CCOC(=O)[C@H](c1ccc(cc1C(=O)O)NC(=N)N)Cl
CACTVS 3.341	CCOC(=O)[CH](Cl)c1ccc(NC(N)=N)cc1C(O)=O
CACTVS 3.341	CCOC(=O)[C@@H](Cl)c1ccc(NC(N)=N)cc1C(O)=O
ACDLabs 10.04	O=C(OCC)C(Cl)c1c(cc(NC(=[N@H])N)cc1)C(=O)O

Name:

ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE

ZINC:

ZINC000002047020

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).