BioLiP

PDB

BioLiP

PDB CCD ID:

KKA

Number of entries in BioLiP:

Chemical formula:

C10 H18 N2 O5 S

InChI:

InChI=1S/C10H18N2O5S/c11-6(9(14)15)2-1-3-8(13)12-7(4-5-18)10(16)17/h6-7,18H,1-5,11H2,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1

InChIKey:

SDIJIFRHLPSENI-BQBZGAKWSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@@H](CCCC(=O)N[C@@H](CCS)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6	C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CCS)C(=O)O
OpenEye OEToolkits 1.7.6	C(CC(C(=O)O)N)CC(=O)NC(CCS)C(=O)O
ACDLabs 12.01	O=C(NC(C(=O)O)CCS)CCCC(C(=O)O)N
CACTVS 3.370	N[CH](CCCC(=O)N[CH](CCS)C(O)=O)C(O)=O

Name:

(2S)-2-azanyl-6-oxidanylidene-6-[[(2S)-1-oxidanyl-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]hexanoic acid

ZINC:

ZINC000098209082

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).