BioLiP

PDB

BioLiP

PDB CCD ID:

GF5

Number of entries in BioLiP:

Chemical formula:

C12 H20 F N3 O8 S2

InChI:

InChI=1S/C12H20FN3O8S2/c13-26(23,24)4-3-25-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

InChIKey:

ICNGQPVIPUWGEA-YUMQZZPRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CCC(=O)N[C@@H](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	C(CC(=O)N[C@@H](CSCCS(=O)(=O)F)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.385	N[CH](CCC(=O)N[CH](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	C(CC(=O)NC(CSCCS(=O)(=O)F)C(=O)NCC(=O)O)C(C(=O)O)N

Name:

(2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic 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).