BioLiP

PDB

BioLiP

PDB CCD ID:

RR5

Number of entries in BioLiP:

Chemical formula:

C19 H24 Cl2 N2 O5 S

InChI:

InChI=1S/C19H24Cl2N2O5S/c1-3-12-10-22(11(2)19(25)26)18(24)17-6-4-5-16(12)23(17)29(27,28)15-8-13(20)7-14(21)9-15/h7-9,11-12,16-17H,3-6,10H2,1-2H3,(H,25,26)/t11-,12-,16+,17-/m0/s1

InChIKey:

NNQRIRRUEIVSQY-NQERCMRGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)[C@@H](C)C(=O)O
OpenEye OEToolkits 2.0.7	CCC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)C(C)C(=O)O
CACTVS 3.385	CC[C@H]1CN([C@@H](C)C(O)=O)C(=O)[C@@H]2CCC[C@H]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
CACTVS 3.385	CC[CH]1CN([CH](C)C(O)=O)C(=O)[CH]2CCC[CH]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3

Name:

(2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid;
(2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic 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).