BioLiP

PDB

BioLiP

PDB CCD ID:

HJ2

Number of entries in BioLiP:

Chemical formula:

C15 H23 N3 O7 S

InChI:

InChI=1S/C15H23N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12,18H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11-,12+/m0/s1

InChIKey:

HJUSKFHSSKMVMT-KPXOXKRLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCCC[C@@H](C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.5.0	CC1=C(NC(SC1)C(C(=O)O)NC(=O)CCCCC(C(=O)O)N)C(=O)O
CACTVS 3.341	CC1=C(N[CH](SC1)[CH](NC(=O)CCCC[CH](N)C(O)=O)C(O)=O)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CCCCC(=O)NC(C(=O)O)C1SCC(=C(N1)C(=O)O)C
CACTVS 3.341	CC1=C(N[C@H](SC1)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C(O)=O)C(O)=O

Name:

(2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

ZINC:

ZINC000103544768

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).