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ORU

Summary

Name:	5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole
Formula:	C23 H18 Cl F N8 O S
Formal charge:	0
Formula weight:	508.958 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5M)-5-[(6M)-3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl]-2-{(1R)-2-cyclopropyl-1-[(4P)-4-(1,3-thiazol-5-yl)-1H-pyrazol-1-yl]ethyl}-1-oxo-1lambda~5~-pyridine
OpenEye OEToolkits	2.0.7	5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanidyl-pyridin-1-ium-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1ncc(c1)c1cncs1
InChI	InChI	1.03	InChI=1S/C23H18ClFN8OS/c24-17-4-6-19(32-12-27-29-30-32)22(23(17)25)15-3-5-18(33(34)11-15)20(7-14-1-2-14)31-10-16(8-28-31)21-9-26-13-35-21/h3-6,8-14,20H,1-2,7H2/t20-/m1/s1
InChIKey	InChI	1.03	UDBRBOWRYPFBIN-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][n+]1cc(ccc1[C@@H](CC2CC2)n3cc(cn3)c4scnc4)c5c(F)c(Cl)ccc5n6cnnn6
SMILES	CACTVS	3.385	[O-][n+]1cc(ccc1[CH](CC2CC2)n3cc(cn3)c4scnc4)c5c(F)c(Cl)ccc5n6cnnn6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])[C@@H](CC4CC4)n5cc(cn5)c6cncs6
SMILES	OpenEye OEToolkits	2.0.7	c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])C(CC4CC4)n5cc(cn5)c6cncs6

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