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Summary Geometry Related PDB entries

3LH

Summary

Name:	N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide
Formula:	C25 H21 N5 O2
Formal charge:	0
Formula weight:	423.467 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide
OpenEye OEToolkits	1.9.2	N-[2-methyl-5-[2-oxidanylidene-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1c(ccc(c1)N3c2c5c(ncc2C=CC3=O)ccc(c4cnnc4)c5)C)CC
InChI	InChI	1.03	InChI=1S/C25H21N5O2/c1-3-23(31)29-22-11-19(7-4-15(22)2)30-24(32)9-6-17-12-26-21-8-5-16(10-20(21)25(17)30)18-13-27-28-14-18/h4-14H,3H2,1-2H3,(H,27,28)(H,29,31)
InChIKey	InChI	1.03	FGMGIQHLZVOAHB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1cc(ccc1C)N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5
SMILES	CACTVS	3.385	CCC(=O)Nc1cc(ccc1C)N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCC(=O)Nc1cc(ccc1C)N2c3c4cc(ccc4ncc3C=CC2=O)c5c[nH]nc5
SMILES	OpenEye OEToolkits	1.9.2	CCC(=O)Nc1cc(ccc1C)N2c3c4cc(ccc4ncc3C=CC2=O)c5c[nH]nc5

222415

PDB entries from 2024-07-10

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