BioLiP

PDB

BioLiP

PDB CCD ID:

A1IUO

Number of entries in BioLiP:

Chemical formula:

C18 H19 N O3

InChI:

InChI=1S/C18H19NO3/c1-11(18(20)21)22-17-7-6-14(10-16(17)19)15-8-12-4-2-3-5-13(12)9-15/h2-7,10-11,15H,8-9,19H2,1H3,(H,20,21)/t11-/m0/s1

InChIKey:

JSGSRZGPCZZYRF-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Oc1ccc(cc1N)C2Cc3ccccc3C2)C(O)=O
CACTVS 3.385	C[C@H](Oc1ccc(cc1N)C2Cc3ccccc3C2)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C(=O)O)Oc1ccc(cc1N)C2Cc3ccccc3C2
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)O)Oc1ccc(cc1N)C2Cc3ccccc3C2

Name:

(2~{S})-2-[2-azanyl-4-(2,3-dihydro-1~{H}-inden-2-yl)phenoxy]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).