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Summary Geometry Related PDB entries

1UO

Summary

Name:	trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol
Formula:	C22 H19 Cl N6 O2 S
Formal charge:	0
Formula weight:	466.943 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol
OpenEye OEToolkits	1.7.6	4-[4-[7-azanyl-2-(1,2,3-benzothiadiazol-7-yl)-3-chloranyl-furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc5c6c(c1cn(nc1)C2CCC(O)CC2)cnc(N)c6oc5c3cccc4nnsc34
InChI	InChI	1.03	InChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-
InChIKey	InChI	1.03	IXXBWYJJOYSCNJ-JOCQHMNTSA-N
SMILES_CANONICAL	CACTVS	3.370	Nc1ncc(c2cnn(c2)[C@H]3CC[C@H](O)CC3)c4c(Cl)c(oc14)c5cccc6nnsc56
SMILES	CACTVS	3.370	Nc1ncc(c2cnn(c2)[CH]3CC[CH](O)CC3)c4c(Cl)c(oc14)c5cccc6nnsc56
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c2c(c1)nns2)c3c(c4c(cnc(c4o3)N)c5cnn(c5)C6CCC(CC6)O)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c2c(c1)nns2)c3c(c4c(cnc(c4o3)N)c5cnn(c5)C6CCC(CC6)O)Cl

223532

PDB entries from 2024-08-07

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