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Summary Geometry Related PDB entries

5MA

Summary

Name:	1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine
Formula:	C20 H14 Cl3 N7 O
Formal charge:	0
Formula weight:	474.73 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine
OpenEye OEToolkits	1.7.2	[2,5-bis(chloranyl)-3-[5-chloranyl-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzotriazol-4-yl]oxy-phenyl]methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc5cc(Oc4c(Cl)ccc1c4nnn1Cc2c3cccnc3nn2)c(Cl)c(c5)CN
InChI	InChI	1.03	InChI=1S/C20H14Cl3N7O/c21-11-6-10(8-24)17(23)16(7-11)31-19-13(22)3-4-15-18(19)27-29-30(15)9-14-12-2-1-5-25-20(12)28-26-14/h1-7H,8-9,24H2,(H,25,26,28)
InChIKey	InChI	1.03	CUYHWBGVPXGMKQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	NCc1cc(Cl)cc(Oc2c(Cl)ccc3n(Cc4[nH]nc5ncccc45)nnc23)c1Cl
SMILES	CACTVS	3.370	NCc1cc(Cl)cc(Oc2c(Cl)ccc3n(Cc4[nH]nc5ncccc45)nnc23)c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc2c([nH]nc2nc1)Cn3c4ccc(c(c4nn3)Oc5cc(cc(c5Cl)CN)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.2	c1cc2c([nH]nc2nc1)Cn3c4ccc(c(c4nn3)Oc5cc(cc(c5Cl)CN)Cl)Cl

222415

数据于2024-07-10公开中

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