BioLiP

PDB

BioLiP

PDB CCD ID:

R38

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O3 S

InChI:

InChI=1S/C15H18N2O3S/c1-9(8-21)14(18)17-13(15(19)20)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,9,13,16,21H,6,8H2,1H3,(H,17,18)(H,19,20)/t9-,13-/m1/s1

InChIKey:

ZOUTYVWHWSUKPL-NOZJJQNGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
CACTVS 3.385	C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.6	C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)O
CACTVS 3.385	C[CH](CS)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(O)=O

Name:

(2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid

ChEMBL:

CHEMBL4177035

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).