BioLiP

PDB

BioLiP

PDB CCD ID:

S8H

Number of entries in BioLiP:

Chemical formula:

C13 H23 N3 O6 S

InChI:

InChI=1S/C13H23N3O6S/c1-7(2)22-11(18)5-15-12(19)9(6-23)16-10(17)4-3-8(14)13(20)21/h7-9,23H,3-6,14H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)/t8-,9+/m0/s1

InChIKey:

MVNCPACIPXNJIW-DTWKUNHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.385	CC(C)OC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O
CACTVS 3.385	CC(C)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)OC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N

Name:

(2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic 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).