BioLiP

PDB

BioLiP

PDB CCD ID:

1TY

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O4

InChI:

InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,21H,6-8,18H2,(H,22,23)/b19-14+/t13-/m0/s1

InChIKey:

JCOGSGITPATJKQ-AZDDOORDSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](CC1=CC(=NCCc2ccccc2)C(=CC1=O)O)C(O)=O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC/N=C/2\C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N
CACTVS 3.341	N[CH](CC1=CC(=NCCc2ccccc2)C(=CC1=O)O)C(O)=O
ACDLabs 10.04	O=C2C=C(O)/C(=N/CCc1ccccc1)C=C2CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCN=C2C=C(C(=O)C=C2O)CC(C(=O)O)N

Name:

3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHEXA-1,4-DIEN-1-YL}ALANINE

ZINC:

ZINC000058632081

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).