BioLiP

PDB

BioLiP

PDB CCD ID:

7BB

Number of entries in BioLiP:

Chemical formula:

C15 H24 N2 O6 S

InChI:

InChI=1S/C15H24N2O6S/c16-12(9-24)17(8-2-1-3-13(18)19)15(22)23-11-6-4-10(5-7-11)14(20)21/h9-11,24H,1-8,16H2,(H,18,19)(H,20,21)/b12-9+/t10-,11-

InChIKey:

RVJFTXMCSWVIBW-FXJSDQFGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1CC(CCC1C(=O)O)OC(=O)N(CCCCC(=O)O)C(=CS)N
ACDLabs 12.01	O=C(OC1CCC(C(=O)O)CC1)N(C(=C\S)\N)CCCCC(=O)O
CACTVS 3.370	NC(=CS)N(CCCCC(O)=O)C(=O)O[CH]1CC[CH](CC1)C(O)=O
OpenEye OEToolkits 1.7.6	C1CC(CCC1C(=O)O)OC(=O)N(CCCCC(=O)O)/C(=C/S)/N
CACTVS 3.370	N\C(=C/S)N(CCCCC(O)=O)C(=O)O[C@H]1CC[C@@H](CC1)C(O)=O

Name:

trans-4-({[(E)-1-amino-2-sulfanylethenyl](4-carboxybutyl)carbamoyl}oxy)cyclohexanecarboxylic 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).