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Summary Geometry Related PDB entries

YJB

Summary

Name:	(3P,5M)-3-{3-[(3,5-dichloropyridin-2-yl)oxy]phenyl}-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
Formula:	C19 H10 Cl2 N6 O2
Formal charge:	0
Formula weight:	425.228 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3P,5M)-3-{3-[(3,5-dichloropyridin-2-yl)oxy]phenyl}-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
OpenEye OEToolkits	2.0.7	3-[3-[3,5-bis(chloranyl)pyridin-2-yl]oxyphenyl]-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-2,1-benzoxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(Cl)cnc1Oc1cccc(c1)c1onc2ccc(cc12)c1nnn[NH]1
InChI	InChI	1.06	InChI=1S/C19H10Cl2N6O2/c20-12-8-15(21)19(22-9-12)28-13-3-1-2-10(6-13)17-14-7-11(18-23-26-27-24-18)4-5-16(14)25-29-17/h1-9H,(H,23,24,26,27)
InChIKey	InChI	1.06	HUCBOYYRZGDAFL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cnc(Oc2cccc(c2)c3onc4ccc(cc34)c5[nH]nnn5)c(Cl)c1
SMILES	CACTVS	3.385	Clc1cnc(Oc2cccc(c2)c3onc4ccc(cc34)c5[nH]nnn5)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Oc2c(cc(cn2)Cl)Cl)c3c4cc(ccc4no3)c5[nH]nnn5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Oc2c(cc(cn2)Cl)Cl)c3c4cc(ccc4no3)c5[nH]nnn5

247536

PDB entries from 2026-01-14

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