BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJE

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O6

InChI:

InChI=1S/C16H17N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7,11-12H,5-6,8,17H2,(H,21,22)(H,23,24)/t11-,12?/m0/s1

InChIKey:

MBTRCLYOVQQIMG-PXYINDEMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CCC(O)=O)C1=N[C@H](C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O
CACTVS 3.385	N[CH](CCC(O)=O)C1=N[CH](C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O
OpenEye OEToolkits 2.0.7	C1=CC(=O)C=CC1=CC2C(=O)N(C(=N2)[C@H](CCC(=O)O)N)CC(=O)O
OpenEye OEToolkits 2.0.7	C1=CC(=O)C=CC1=CC2C(=O)N(C(=N2)C(CCC(=O)O)N)CC(=O)O

Name:

(4~{S})-4-azanyl-4-[1-(2-hydroxy-2-oxoethyl)-5-oxidanylidene-4-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)methyl]-4~{H}-imidazol-2-yl]butanoic acid

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).