BioLiP

PDB

BioLiP

PDB CCD ID:

A8E

Number of entries in BioLiP:

Chemical formula:

C5 H8 Br N O2

InChI:

InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1

InChIKey:

YTCSGBSYHNQHFD-BYPYZUCNSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Br\C(=C)CC(N)C(=O)O
CACTVS 3.370	N[C@@H](CC(Br)=C)C(O)=O
OpenEye OEToolkits 1.7.2	C=C(C[C@@H](C(=O)O)N)Br
OpenEye OEToolkits 1.7.2	C=C(CC(C(=O)O)N)Br
CACTVS 3.370	N[CH](CC(Br)=C)C(O)=O

Name:

(2S)-2-amino-4-bromopent-4-enoic acid

ZINC:

ZINC000002046242

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).