BioLiP

PDB

BioLiP

PDB CCD ID:

IAD

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O5

InChI:

InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1

InChIKey:

VAFNMNRKDDAKRM-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)C[CH](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
ACDLabs 10.04	O=C(O)CC(C(=O)O)NC(=O)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(c[nH]2)CC(=O)NC(CC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@@H](CC(=O)O)C(=O)O
CACTVS 3.341	OC(=O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O

Name:

N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID

DrugBank:

DB07951

ZINC:

ZINC000000056756

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).