BioLiP

PDB

BioLiP

PDB CCD ID:

A1I

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O3

InChI:

InChI=1S/C12H15N3O3/c16-11(8-3-1-2-4-8)15-10(12(17)18)5-9-6-13-7-14-9/h1-2,6-8,10H,3-5H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1

InChIKey:

SKAVNIUEIPWYLP-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(nc[nH]1)CC(C(=O)O)NC(=O)C2CC=CC2
OpenEye OEToolkits 2.0.7	c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)C2CC=CC2
CACTVS 3.385	OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C2CC=CC2
ACDLabs 12.01	O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1
CACTVS 3.385	OC(=O)[CH](Cc1c[nH]cn1)NC(=O)C2CC=CC2

Name:

N-(cyclopent-3-ene-1-carbonyl)-L-histidine

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).