BioLiP

PDB

BioLiP

PDB CCD ID:

MCO

Number of entries in BioLiP:

Chemical formula:

C9 H15 N O3 S

InChI:

InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1

InChIKey:

FAKRSMQSSFJEIM-RNFRBKRXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
CACTVS 3.385	C[C@H](CS)C(=O)N1CCC[C@@H]1C(O)=O
ACDLabs 14.52	OC(=O)C1CCCN1C(=O)C(C)CS
OpenEye OEToolkits 3.1.0.0	CC(CS)C(=O)N1CCCC1C(=O)O
OpenEye OEToolkits 3.1.0.0	C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O

Name:

1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID

ChEMBL:

CHEMBL434965

ZINC:

ZINC000000020226

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).