BioLiP

PDB

BioLiP

PDB CCD ID:

IAV

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O3

InChI:

InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1

InChIKey:

AZEGJHGXTSUPPG-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2
CACTVS 3.341	CC(C)[CH](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341	CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
ACDLabs 10.04	O=C(O)C(NC(=O)Cc2c1ccccc1nc2)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2

Name:

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

DrugBank:

DB07953

ZINC:

ZINC000000056772

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).