BioLiP

PDB

BioLiP

PDB CCD ID:

TXY

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O4

InChI:

InChI=1S/C9H13NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,6,8,11-12H,3-4,10H2,(H,13,14)/t6-,8-/m0/s1

InChIKey:

RUANPLXTEPCNMW-XPUUQOCRSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[CH](CC1=CC=C(O)[CH](O)C1)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CC1=CC=C(O)C(O)C1
OpenEye OEToolkits 1.7.6	C1C(C(=CC=C1CC(C(=O)O)N)O)O
OpenEye OEToolkits 1.7.6	C1[C@@H](C(=CC=C1C[C@@H](C(=O)O)N)O)O
CACTVS 3.370	N[C@@H](CC1=CC=C(O)[C@@H](O)C1)C(O)=O

Name:

3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine

ZINC:

ZINC000098209476

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).