BioLiP

PDB

BioLiP

PDB CCD ID:

9VL

Number of entries in BioLiP:

Chemical formula:

C14 H19 Br N2 O4

InChI:

InChI=1S/C14H19BrN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1

InChIKey:

YGZWYMNBUCDJRQ-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)COC(=O)NCCCC[C@@H](C(=O)O)N)Br
CACTVS 3.385	N[CH](CCCCNC(=O)OCc1ccccc1Br)C(O)=O
CACTVS 3.385	N[C@@H](CCCCNC(=O)OCc1ccccc1Br)C(O)=O
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)COC(=O)NCCCCC(C(=O)O)N)Br

Name:

(2S)-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]hexanoic 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).