BioLiP

PDB

BioLiP

PDB CCD ID:

TQQ

Number of entries in BioLiP:

Chemical formula:

C11 H11 N3 O3

InChI:

InChI=1S/C11H11N3O3/c12-7-2-1-6-5(3-8(13)11(16)17)4-14-9(6)10(7)15/h1-2,4,8,12,14H,3,13H2,(H,16,17)/b12-7-/t8-/m0/s1

InChIKey:

OLHQENDZXBLIDH-VQLBTBKJSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](Cc1c[nH]c2C(=O)C(=N)C=Cc12)C(O)=O
CACTVS 3.341	N[C@@H](Cc1c[nH]c2C(=O)C(=N)C=Cc12)C(O)=O
ACDLabs 10.04	O=C(O)C(N)Cc2c1C=CC(=[N@H])C(=O)c1nc2
OpenEye OEToolkits 1.5.0	[H]N=C1C=Cc2c(c[nH]c2C1=O)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	[H]/N=C\1/C=Cc2c(c[nH]c2C1=O)C[C@@H](C(=O)O)N

Name:

(S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-YL)PROPANOIC ACID;
3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-ALANINE

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).