BioLiP

PDB

BioLiP

PDB CCD ID:

L2F

Number of entries in BioLiP:

Chemical formula:

C27 H31 N3 O4 S

InChI:

InChI=1S/C27H31N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-10-19-9-4-5-12-23(19)25)27(32)29-21(17-31)15-20-16-28-24-13-7-6-11-22(20)24/h4-14,16,18,21,26,28,30-31H,3,15,17H2,1-2H3,(H,29,32)/t18-,21-,26-/m0/s1

InChIKey:

WGQRDHFZEVLIFE-JCWFFFCVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](C)[CH](N[S](=O)(=O)c1cccc2ccccc12)C(=O)N[CH](CO)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7	CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)NS(=O)(=O)c3cccc4c3cccc4
CACTVS 3.385	CC[C@H](C)[C@H](N[S](=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](CO)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7	CCC(C)C(C(=O)NC(Cc1c[nH]c2c1cccc2)CO)NS(=O)(=O)c3cccc4c3cccc4

Name:

N-(1-naphthylsulfonyl)-(L)-isoleucyl-(L)-tryptophanol;
(2~{S},3~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide

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).