BioLiP

PDB

BioLiP

PDB CCD ID:

A1JNO

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O5 S

InChI:

InChI=1S/C14H17N3O5S/c1-9(17-23(20,21)22)13(8-18)16-14(19)6-10-7-15-12-5-3-2-4-11(10)12/h2-5,7-9,13,15,17H,6H2,1H3,(H,16,19)(H,20,21,22)/t9-,13+/m0/s1

InChIKey:

FEVJVGGIZVCVCL-TVQRCGJNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]([C@@H](C=O)NC(=O)Cc1c[nH]c2c1cccc2)NS(=O)(=O)O
CACTVS 3.385	C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C=O
OpenEye OEToolkits 2.0.7	CC(C(C=O)NC(=O)Cc1c[nH]c2c1cccc2)NS(=O)(=O)O
CACTVS 3.385	C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1c[nH]c2ccccc12)C=O

Name:

[(2~{S},3~{S})-3-[2-(1~{H}-indol-3-yl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic 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).