BioLiP

PDB

BioLiP

PDB CCD ID:

I8B

Number of entries in BioLiP:

Chemical formula:

C24 H28 N4 O4 S

InChI:

InChI=1S/C24H28N4O4S/c1-16-11-12-22(19-10-6-5-9-18(16)19)33(31,32)28-20(13-14-25)24(30)27-21(23(26)29)15-17-7-3-2-4-8-17/h2-12,20-21,28H,13-15,25H2,1H3,(H2,26,29)(H,27,30)/t20-,21-/m0/s1

InChIKey:

VTNCZBXJSGKDLS-SFTDATJTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(c2c1cccc2)S(=O)(=O)NC(CCN)C(=O)NC(Cc3ccccc3)C(=N)O
CACTVS 3.385	Cc1ccc(c2ccccc12)[S](=O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc3ccccc3)C(O)=N
OpenEye OEToolkits 2.0.7	[H]/N=C(/[C@H](Cc1ccccc1)NC(=O)[C@H](CCN)NS(=O)(=O)c2ccc(c3c2cccc3)C)\O
CACTVS 3.385	Cc1ccc(c2ccccc12)[S](=O)(=O)N[CH](CCN)C(=O)N[CH](Cc3ccccc3)C(O)=N

Name:

(2~{S})-2-[[(2~{S})-4-azanyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanoyl]amino]-3-phenyl-propanimidic acid

ChEMBL:

CHEMBL4451852

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).