BioLiP

PDB

BioLiP

PDB CCD ID:

TUK

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O3 S

InChI:

InChI=1S/C18H22N4O3S/c1-26-7-6-13(19)17-21-15(18(25)22(17)10-16(23)24)8-11-9-20-14-5-3-2-4-12(11)14/h2-5,9,13,17,20H,6-8,10,19H2,1H3,(H,23,24)/t13-,17-/m0/s1

InChIKey:

SKQKCQNQSMQAEW-GUYCJALGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CSCC[C@@H](C1N=C(C(=O)N1CC(=O)O)Cc2c[nH]c3c2cccc3)N
CACTVS 3.385	CSCC[CH](N)[CH]1N=C(Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
OpenEye OEToolkits 2.0.7	CSCCC(C1N=C(C(=O)N1CC(=O)O)Cc2c[nH]c3c2cccc3)N
CACTVS 3.385	CSCC[C@H](N)[C@H]1N=C(Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O

Name:

2-[2-[(1~{S})-1-azanyl-3-methylsulfanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanylidene-2~{H}-imidazol-1-yl]ethanal

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).