BioLiP

PDB

BioLiP

PDB CCD ID:

94X

Number of entries in BioLiP:

Chemical formula:

C12 H13 Br O3

InChI:

InChI=1S/C12H13BrO3/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3,(H,15,16)/b8-6-/t11-/m1/s1

InChIKey:

WYKBUUJDEZVTMI-BPOWMSRESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=CC(Cc1ccc(cc1)Br)O)C(=O)O
CACTVS 3.385	CC(=C/[C@@H](O)Cc1ccc(Br)cc1)/C(O)=O
ACDLabs 12.01	Brc1ccc(cc1)CC(O)[C@H]=C(C(O)=O)C
OpenEye OEToolkits 2.0.6	C/C(=C/[C@H](Cc1ccc(cc1)Br)O)/C(=O)O
CACTVS 3.385	CC(=C[CH](O)Cc1ccc(Br)cc1)C(O)=O

Name:

(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic 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).