BioLiP

PDB

BioLiP

PDB CCD ID:

R4K

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O5

InChI:

InChI=1S/C11H12N2O5/c12-7(9(15)16)8(14)11(18)5-3-1-2-4-6(5)13-10(11)17/h1-4,7-8,14,18H,12H2,(H,13,17)(H,15,16)/t7-,8+,11-/m0/s1

InChIKey:

ODFKEYSAXUKLCN-RNSXUZJQSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(N)C(O)C2(O)c1ccccc1NC2=O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)[C@@](C(=O)N2)([C@@H]([C@@H](C(=O)O)N)O)O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(C(=O)N2)(C(C(C(=O)O)N)O)O
CACTVS 3.370	N[CH]([CH](O)[C]1(O)C(=O)Nc2ccccc12)C(O)=O
CACTVS 3.370	N[C@@H]([C@@H](O)[C@]1(O)C(=O)Nc2ccccc12)C(O)=O

Name:

(2S,3R)-2-azanyl-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propanoic acid

ZINC:

ZINC000098209347

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).