BioLiP

PDB

BioLiP

PDB CCD ID:

TIG

Number of entries in BioLiP:

Chemical formula:

C13 H17 N3 O2

InChI:

InChI=1S/C13H17N3O2/c14-5-6-15-12(13(17)18)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,15-16H,5-7,14H2,(H,17,18)/t12-/m0/s1

InChIKey:

UBMBKENWHLNSDC-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(NCCN)Cc2c1ccccc1nc2
CACTVS 3.370	NCCN[CH](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NCCN
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NCCN
CACTVS 3.370	NCCN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

Name:

N-(2-aminoethyl)-L-tryptophan

ZINC:

ZINC000058638474

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).