BioLiP

PDB

BioLiP

PDB CCD ID:

HT7

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O2

InChI:

InChI=1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m0/s1

InChIKey:

DUVVFMLAHWNDJD-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N
CACTVS 3.370	N[C@H](CC(O)=O)Cc1c[nH]c2ccccc12
CACTVS 3.370	N[CH](CC(O)=O)Cc1c[nH]c2ccccc12
ACDLabs 12.01	O=C(O)CC(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)c(c[nH]2)C[C@@H](CC(=O)O)N

Name:

(3S)-3-AMINO-4-(1H-INDOL-3-YL)BUTANOIC ACID;
BETA-HOMOTRYPTOPHAN

ChEMBL:

CHEMBL550644

ZINC:

ZINC000004240327

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).