BioLiP

PDB

BioLiP

PDB CCD ID:

8YI

Number of entries in BioLiP:

Chemical formula:

C10 H11 N3 O2

InChI:

InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1

InChIKey:

XTGWWGRMXKSWQM-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(Cc1[NH]cnc1)n1cccc1
OpenEye OEToolkits 2.0.7	c1ccn(c1)C(Cc2cnc[nH]2)C(=O)O
OpenEye OEToolkits 2.0.7	c1ccn(c1)[C@@H](Cc2cnc[nH]2)C(=O)O
CACTVS 3.385	OC(=O)[C@H](Cc1[nH]cnc1)n2cccc2
CACTVS 3.385	OC(=O)[CH](Cc1[nH]cnc1)n2cccc2

Name:

(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid

ZINC:

ZINC000019255986

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).