BioLiP

PDB

BioLiP

PDB CCD ID:

OLD

Number of entries in BioLiP:

Chemical formula:

C14 H14 Br N3 O3

InChI:

InChI=1S/C14H14BrN3O3/c15-10-3-1-9(2-4-10)13(19)7-18-8-17-6-11(18)5-12(16)14(20)21/h1-4,6,8,12H,5,7,16H2,(H,20,21)/t12-/m0/s1

InChIKey:

QGUBYQXILROAQX-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)Cn2cncc2C[C@@H](C(=O)O)N)Br
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)Cn2cncc2CC(C(=O)O)N)Br
ACDLabs 10.04	O=C(c1ccc(Br)cc1)Cn2c(cnc2)CC(C(=O)O)N
CACTVS 3.341	N[C@@H](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O)=O
CACTVS 3.341	N[CH](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O)=O

Name:

3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine

ZINC:

ZINC000098209265

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).