BioLiP

PDB

BioLiP

PDB CCD ID:

OKJ

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O3

InChI:

InChI=1S/C10H13NO3/c11-9(10(14)6-12)5-7-1-3-8(13)4-2-7/h1-4,6,9-10,13-14H,5,11H2/t9-,10+/m0/s1

InChIKey:

NRVTUDHUXQCQSW-VHSXEESVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1cc(ccc1C[C@@H]([C@@H](C=O)O)N)O
CACTVS 3.370	N[C@@H](Cc1ccc(O)cc1)[C@H](O)C=O
ACDLabs 12.01	O=CC(O)C(N)Cc1ccc(O)cc1
OpenEye OEToolkits 1.7.2	c1cc(ccc1CC(C(C=O)O)N)O
CACTVS 3.370	N[CH](Cc1ccc(O)cc1)[CH](O)C=O

Name:

(2S,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butanal

ZINC:

ZINC000098209264

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).