BioLiP

PDB

BioLiP

PDB CCD ID:

EYZ

Number of entries in BioLiP:

Chemical formula:

C16 H22 N2 O5 S

InChI:

InChI=1S/C16H22N2O5S/c17-12(15(20)21)8-4-5-9-18-14(19)10-13(16(22)23)24-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,17H2,(H,18,19)(H,20,21)(H,22,23)/t12-,13+/m0/s1

InChIKey:

QDDHZGDHQAFAAF-QWHCGFSZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CCCCNC(=O)C[C@@H](Sc1ccccc1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)SC(CC(=O)NCCCCC(C(=O)O)N)C(=O)O
CACTVS 3.385	N[CH](CCCCNC(=O)C[CH](Sc1ccccc1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)S[C@H](CC(=O)NCCCC[C@@H](C(=O)O)N)C(=O)O

Name:

(2~{S})-2-azanyl-6-[[(3~{R})-4-oxidanyl-4-oxidanylidene-3-phenylsulfanyl-butanoyl]amino]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).