BioLiP

PDB

BioLiP

PDB CCD ID:

DQK

Number of entries in BioLiP:

Chemical formula:

C20 H24 N2 O4 S

InChI:

InChI=1S/C20H24N2O4S/c21-16(13-23)7-3-4-10-22-19(24)12-18(20(25)26)27-17-9-8-14-5-1-2-6-15(14)11-17/h1-2,5-6,8-9,11,13,16,18H,3-4,7,10,12,21H2,(H,22,24)(H,25,26)/t16-,18-/m0/s1

InChIKey:

QTMVJIQLLCUJNO-WMZOPIPTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CCCCNC(=O)C[CH](Sc1ccc2ccccc2c1)C(O)=O)C=O
CACTVS 3.385	N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(O)=O)C=O
OpenEye OEToolkits 2.0.6	c1ccc2cc(ccc2c1)SC(CC(=O)NCCCCC(C=O)N)C(=O)O
OpenEye OEToolkits 2.0.6	c1ccc2cc(ccc2c1)S[C@@H](CC(=O)NCCCC[C@@H](C=O)N)C(=O)O

Name:

(2~{S})-4-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxidanylidene-butanoic 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).