BioLiP

PDB

BioLiP

PDB CCD ID:

A1ILQ

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O3 S

InChI:

InChI=1S/C15H18N2O3S/c16-12(15(19)20)8-17-14(18)13-7-11(9-21-13)6-10-4-2-1-3-5-10/h1-5,7,12,21H,6,8-9,16H2,(H,17,18)(H,19,20)/t12-/m1/s1

InChIKey:

UBQLVUMTHGMNEN-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC2=CC(=SC2)C(=O)NCC(C(=O)O)N
CACTVS 3.385	N[C@H](CNC(=O)C1=[SH]CC(=C1)Cc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC2=CC(=SC2)C(=O)NC[C@H](C(=O)O)N
CACTVS 3.385	N[CH](CNC(=O)C1=[SH]CC(=C1)Cc2ccccc2)C(O)=O

Name:

(2~{R})-2-azanyl-3-[[3-(phenylmethyl)-2~{H}-thiophen-5-yl]carbonylamino]propanoic 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).