BioLiP

PDB

BioLiP

PDB CCD ID:

33W

Number of entries in BioLiP:

Chemical formula:

C7 H8 Br N O2 S

InChI:

InChI=1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1

InChIKey:

LKORPMMOJAJYLC-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](Cc1sc(Br)cc1)C(O)=O
CACTVS 3.385	N[CH](Cc1sc(Br)cc1)C(O)=O
OpenEye OEToolkits 1.9.2	c1cc(sc1CC(C(=O)O)N)Br
OpenEye OEToolkits 1.9.2	c1cc(sc1C[C@@H](C(=O)O)N)Br
ACDLabs 12.01	Brc1sc(cc1)CC(N)C(=O)O

Name:

3-(5-bromothiophen-2-yl)-L-alanine

ZINC:

ZINC000002529149

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).