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

061

Summary

Name:	2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE
Synonyms:	L-159,061
Formula:	C26 H24 N6 O2
Formal charge:	0
Formula weight:	452.508 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-butyl-6-hydroxy-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}quinazolin-4(3H)-one
OpenEye OEToolkits	1.5.0	2-butyl-6-hydroxy-3-[[4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c5cc(O)ccc5N=C(N1Cc4ccc(c2ccccc2c3nnnn3)cc4)CCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCC1=Nc2ccc(O)cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
SMILES	CACTVS	3.341	CCCCC1=Nc2ccc(O)cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)O
SMILES	OpenEye OEToolkits	1.5.0	CCCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)O
InChI	InChI	1.03	InChI=1S/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,33H,2-3,8,16H2,1H3,(H,28,29,30,31)
InChIKey	InChI	1.03	UNVNHFHIKCWHHG-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon