BioLiP

PDB

BioLiP

PDB CCD ID:

TTS

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O5

InChI:

InChI=1S/C17H18N2O5/c18-13(17(23)24)7-11-8-14(16(22)9-15(11)21)19-6-5-10-1-3-12(20)4-2-10/h1-4,8-9,13,20,22H,5-7,18H2,(H,23,24)/b19-14+/t13-/m0/s1

InChIKey:

IBNHJDACIBZXSZ-AZDDOORDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1CC/N=C/2\C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N)O
CACTVS 3.341	N[CH](CC1=CC(=NCCc2ccc(O)cc2)C(=CC1=O)O)C(O)=O
ACDLabs 10.04	O=C2C=C(O)/C(=N/CCc1ccc(O)cc1)C=C2CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	c1cc(ccc1CCN=C2C=C(C(=O)C=C2O)CC(C(=O)O)N)O
CACTVS 3.341	N[C@@H](CC1=CC(=NCCc2ccc(O)cc2)C(=CC1=O)O)C(O)=O

Name:

3-((3E)-4-HYDROXY-3-{[2-(4-HYDROXYPHENYL)ETHYL]IMINO}-6-OXOCYCLOHEXA-1,4-DIEN-1-YL)ALANINE

ZINC:

ZINC000058638764

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).