BioLiP

PDB

BioLiP

PDB CCD ID:

A1H2D

Number of entries in BioLiP:

Chemical formula:

C11 H14 N2 O2

InChI:

InChI=1S/C11H14N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,7,9,13H,5-6,12H2,(H,14,15)/t7-,9+/m1/s1

InChIKey:

SPHNJDOWMOXSMT-APPZFPTMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](C[C@@H]1CNc2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[C@@H](CN2)C[C@@H](C(=O)O)N
CACTVS 3.385	N[CH](C[CH]1CNc2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(CN2)CC(C(=O)O)N

Name:

(2~{S})-2-azanyl-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]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).