BioLiP

PDB

BioLiP

PDB CCD ID:

H7D

Number of entries in BioLiP:

Chemical formula:

C13 H24 N2 O4 S

InChI:

InChI=1S/C13H24N2O4S/c16-13(17)11-7-3-1-2-4-8-12(11)14-20(18,19)15-9-5-6-10-15/h11-12,14H,1-10H2,(H,16,17)/t11-,12+/m1/s1

InChIKey:

SEHSQFUMMWGJHC-NEPJUHHUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(C1C(C(O)=O)CCCCCC1)S(N2CCCC2)(=O)=O
CACTVS 3.385	OC(=O)[C@@H]1CCCCCC[C@@H]1N[S](=O)(=O)N2CCCC2
OpenEye OEToolkits 2.0.6	C1CCCC(C(CC1)C(=O)O)NS(=O)(=O)N2CCCC2
OpenEye OEToolkits 2.0.6	C1CCC[C@@H]([C@@H](CC1)C(=O)O)NS(=O)(=O)N2CCCC2
CACTVS 3.385	OC(=O)[CH]1CCCCCC[CH]1N[S](=O)(=O)N2CCCC2

Name:

(1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic 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).