BioLiP Library

BioLiP Library

PDB CCD ID:

C12

Number of entries in BioLiP:

Chemical formula:

C15 H18 N3 O5

InChI:

InChI=1S/C15H19N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,13,19-20,23H,6-7,16H2,1H3,(H,21,22)/p-1/t8-,13+/m1/s1

InChIKey:

ZZDUPPDIGFNMHM-OQPBUACISA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](c1nc(c(n1CC(=O)O)[O-])Cc2ccc(cc2)O)N)O
OpenEye OEToolkits 2.0.7	CC(C(c1nc(c(n1CC(=O)O)[O-])Cc2ccc(cc2)O)N)O
CACTVS 3.385	C[CH](O)[CH](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)=O
CACTVS 3.385	C[C@@H](O)[C@H](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)=O
ACDLabs 10.04	[O-]c1c(nc(n1CC=O)C(N)C(O)C)Cc2ccc(O)cc2

Name:

2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE;
PEPTIDE DERIVED CHROMOPHORE

Reference:

Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
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).

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