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

KKS

Summary

Name:	3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one
Formula:	C23 H17 N5 O2
Formal charge:	0
Formula weight:	395.413 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one
OpenEye OEToolkits	2.0.6	5-(naphthalen-1-ylmethyl)-3-oxidanyl-6-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-1~{H}-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5cc4cccc(CC=1C=C(O)C(NC=1c2ccc(cc2)c3nnnn3)=O)c4cc5
InChI	InChI	1.03	InChI=1S/C23H17N5O2/c29-20-13-18(12-17-6-3-5-14-4-1-2-7-19(14)17)21(24-23(20)30)15-8-10-16(11-9-15)22-25-27-28-26-22/h1-11,13,29H,12H2,(H,24,30)(H,25,26,27,28)
InChIKey	InChI	1.03	PRYYFLRFRLBODL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)Cc4cccc5ccccc45
SMILES	CACTVS	3.385	OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)Cc4cccc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cccc2CC3=C(NC(=O)C(=C3)O)c4ccc(cc4)c5[nH]nnn5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cccc2CC3=C(NC(=O)C(=C3)O)c4ccc(cc4)c5[nH]nnn5

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon