English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

1VF

Summary

Name:	2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chromen-4-one
Formula:	C21 H20 N2 O3
Formal charge:	0
Formula weight:	348.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chromen-4-one
OpenEye OEToolkits	1.7.6	2-[4-(4-methylpiperazin-1-yl)carbonylphenyl]chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(C)CC1)c4ccc(C=3Oc2ccccc2C(=O)C=3)cc4
InChI	InChI	1.03	InChI=1S/C21H20N2O3/c1-22-10-12-23(13-11-22)21(25)16-8-6-15(7-9-16)20-14-18(24)17-4-2-3-5-19(17)26-20/h2-9,14H,10-13H2,1H3
InChIKey	InChI	1.03	GCCLEHACQGEQIL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3
SMILES	CACTVS	3.370	CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3

225946

PDB entries from 2024-10-09

PDB statistics

PDBj update info

Contact PDBj

numon