BioLiP

PDB

BioLiP

PDB CCD ID:

TPY

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O7 S

InChI:

InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1

InChIKey:

JPQYVEFTAZEPOD-BXKDBHETSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O
OpenEye OEToolkits 1.5.0	CCC(C=O)C(CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O
CACTVS 3.341	CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O
CACTVS 3.341	CC[CH](C=O)[CH](CN[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O
ACDLabs 10.04	O=S(=O)(NCC(C(=O)O)C(C=O)CC)c1ccc([N+]([O-])=O)cc1

Name:

(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID

DrugBank:

DB08641

ZINC:

ZINC000003870383

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).