BioLiP

PDB

BioLiP

PDB CCD ID:

FH6

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O2 S

InChI:

InChI=1S/C8H14N2O2S/c1-5-7(2-8(12)10-5)13-4-6(9)3-11/h3,5-7H,2,4,9H2,1H3,(H,10,12)/t5-,6+,7+/m0/s1

InChIKey:

DSBMZROJCWDNEG-RRKCRQDMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1[C@@H](CC(=O)N1)SC[C@@H](C=O)N
CACTVS 3.385	C[C@@H]1NC(=O)C[C@H]1SC[C@H](N)C=O
OpenEye OEToolkits 2.0.7	CC1C(CC(=O)N1)SCC(C=O)N
CACTVS 3.385	C[CH]1NC(=O)C[CH]1SC[CH](N)C=O

Name:

(2~{R})-2-azanyl-3-[(2~{S},3~{R})-2-methyl-5-oxidanylidene-pyrrolidin-3-yl]sulfanyl-propanal

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).