BioLiP

PDB

BioLiP

PDB CCD ID:

30R

Number of entries in BioLiP:

Chemical formula:

C18 H22 F N3 O4 S

InChI:

InChI=1S/C18H22FN3O4S/c1-12-9-16(7-8-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-14(10-20)4-6-15/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23)/t13-/m1/s1

InChIKey:

CWTKLEFNKQTFGU-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](N(Cc1ccc(CN)cc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
OpenEye OEToolkits 1.9.2	Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)CN)C(C)C(=O)NO
OpenEye OEToolkits 1.9.2	Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)CN)[C@H](C)C(=O)NO
CACTVS 3.385	C[CH](N(Cc1ccc(CN)cc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
ACDLabs 12.01	Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2ccc(cc2)CN)C

Name:

N~2~-[4-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide

ChEMBL:

CHEMBL3635080

ZINC:

ZINC000219048066

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).