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Summary Geometry Related PDB entries

CIV

Summary

Name:	2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-yl]ethanamide
Synonyms:	CHROMOPHORE (LYS-TYR-GLY)
Formula:	C17 H24 N5 O3
Formal charge:	1
Formula weight:	346.404 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(2-amino-2-oxoethyl)-2-[(1S)-1,5-diaminopentyl]-5-[(4-hydroxyphenyl)methyl]-4-oxo-4H-imidazol-3-ium
OpenEye OEToolkits	2.0.7	2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-ium-1-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCCCCC(N)C=1N=C(Cc2ccc(O)cc2)C(=O)[N+]=1CC(N)=O
InChI	InChI	1.03	InChI=1S/C17H23N5O3/c18-8-2-1-3-13(19)16-21-14(17(25)22(16)10-15(20)24)9-11-4-6-12(23)7-5-11/h4-7,13H,1-3,8-10,18-19H2,(H2-,20,23,24)/p+1/t13-/m0/s1
InChIKey	InChI	1.03	LAIYSFVKNTVWRU-ZDUSSCGKSA-O
SMILES_CANONICAL	CACTVS	3.385	NCCCC[C@H](N)C1=[N+](CC(N)=O)C(=O)C(=N1)Cc2ccc(O)cc2
SMILES	CACTVS	3.385	NCCCC[CH](N)C1=[N+](CC(N)=O)C(=O)C(=N1)Cc2ccc(O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC2=NC(=[N+](C2=O)CC(=O)N)[C@H](CCCCN)N)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC2=NC(=[N+](C2=O)CC(=O)N)C(CCCCN)N)O

220472

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