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Summary Geometry Related PDB entries

YJQ

Summary

Name:	N-{4-[(5P)-5-(1H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
Formula:	C18 H14 N6 O2
Formal charge:	0
Formula weight:	346.343 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[(5P)-5-(1H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[5-(1~{H}-1,2,3,4-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]cyclopropanecarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc(cc1)c1onc2ccc(cc12)c1nnn[NH]1)C1CC1
InChI	InChI	1.06	InChI=1S/C18H14N6O2/c25-18(11-1-2-11)19-13-6-3-10(4-7-13)16-14-9-12(17-20-23-24-21-17)5-8-15(14)22-26-16/h3-9,11H,1-2H2,(H,19,25)(H,20,21,23,24)
InChIKey	InChI	1.06	AXQAWOHSTLOJBL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1ccc(cc1)c2onc3ccc(cc23)c4[nH]nnn4)C5CC5
SMILES	CACTVS	3.385	O=C(Nc1ccc(cc1)c2onc3ccc(cc23)c4[nH]nnn4)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c3cc(ccc3no2)c4[nH]nnn4)NC(=O)C5CC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c3cc(ccc3no2)c4[nH]nnn4)NC(=O)C5CC5

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