BioLiP

PDB

BioLiP

PDB CCD ID:

TGH

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O6

InChI:

InChI=1S/C13H15N3O6/c14-7(12(19)20)3-5-4-15-9-6(5)1-2-8(10(9)17)16-11(18)13(21)22/h1-2,4,7,11,15-18H,3,14H2,(H,19,20)(H,21,22)/t7-,11-/m0/s1

InChIKey:

MBJXCQRMERAPOO-CPCISQLKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(C(=O)O)Cc1cnc2c1ccc(c2O)NC(C(=O)O)O
CACTVS 3.385	N[CH](Cc1c[nH]c2c(O)c(N[CH](O)C(O)=O)ccc12)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)NC(C(=O)O)O
CACTVS 3.385	N[C@@H](Cc1c[nH]c2c(O)c(N[C@@H](O)C(O)=O)ccc12)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)O)N[C@H](C(=O)O)O

Name:

6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan

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).