BioLiP

PDB

BioLiP

PDB CCD ID:

4D7

Number of entries in BioLiP:

Chemical formula:

C16 H15 N3 O4

InChI:

InChI=1S/C16H15N3O4/c1-9-10(6-7-23-9)15(20)19-13(16(21)22)8-14-17-11-4-2-3-5-12(11)18-14/h2-7,13H,8H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t13-/m1/s1

InChIKey:

IBXZTXVMQARJHH-CYBMUJFWSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	O=C(NC(C(=O)O)Cc2nc1ccccc1n2)c3c(occ3)C
OpenEye OEToolkits 1.7.0	Cc1c(cco1)C(=O)NC(Cc2[nH]c3ccccc3n2)C(=O)O
OpenEye OEToolkits 1.7.0	Cc1c(cco1)C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(=O)O
CACTVS 3.352	Cc1occc1C(=O)N[CH](Cc2[nH]c3ccccc3n2)C(O)=O
CACTVS 3.352	Cc1occc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O

Name:

3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine;
(R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-furan-3-carbonyl)-amino]-propionic acid

ChEMBL:

CHEMBL595028

ZINC:

ZINC000045349047

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).