BioLiP

PDB

BioLiP

PDB CCD ID:

MPE

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O3 S

InChI:

InChI=1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1

InChIKey:

FJAWIBGKKKXXAL-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(c[nH]2)[C@H](C(=O)O)NOCCS
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(c[nH]2)C(C(=O)O)NOCCS
CACTVS 3.341	OC(=O)[CH](NOCCS)c1c[nH]c2ccccc12
ACDLabs 10.04	O=C(O)C(c2c1ccccc1nc2)NOCCS
CACTVS 3.341	OC(=O)[C@H](NOCCS)c1c[nH]c2ccccc12

Name:

(1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID

DrugBank:

DB03455

ZINC:

ZINC000005889662

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).