BioLiP

PDB

BioLiP

PDB CCD ID:

885

Number of entries in BioLiP:

Chemical formula:

C12 H15 Cl N2 O4 S

InChI:

InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1

InChIKey:

OWYKAFABUYXQLE-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[CH]2C(O)=O
CACTVS 3.341	Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[C@H]2C(O)=O
ACDLabs 10.04	O=C(O)C2N(S(=O)(=O)c1cc(c(Cl)cc1N)C)CCC2
OpenEye OEToolkits 1.5.0	Cc1cc(c(cc1Cl)N)S(=O)(=O)N2CCCC2C(=O)O
OpenEye OEToolkits 1.5.0	Cc1cc(c(cc1Cl)N)S(=O)(=O)[N@@]2CCC[C@H]2C(=O)O

Name:

1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE;
1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID

ChEMBL:

CHEMBL210593

DrugBank:

DB07273

ZINC:

ZINC000013687256

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).