BioLiP

PDB

BioLiP

PDB CCD ID:

CIV

Number of entries in BioLiP:

Chemical formula:

C17 H23 N4 O4

InChI:

InChI=1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,13H,1-3,8-10,18-19H2,(H-,22,23,24)/p+1/t13-/m0/s1

InChIKey:

UNAYNKWNLZGKRW-ZDUSSCGKSA-O

SMILES:

Software	SMILES
CACTVS 3.385	NCCCC[C@H](N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2ccc(O)cc2
CACTVS 3.385	NCCCC[CH](N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2ccc(O)cc2
ACDLabs 12.01	NCCCCC(N)C=1N=C(Cc2ccc(O)cc2)C(=O)[N+]=1CC(N)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC2=NC(=[N+](C2=O)CC(=O)O)[C@H](CCCCN)N)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC2=NC(=[N+](C2=O)CC(=O)O)C(CCCCN)N)O

Name:

2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-yl]ethanamide;
CHROMOPHORE (LYS-TYR-GLY)

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).