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Summary Geometry Related PDB entries

M06

Summary

Name:	3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile
Formula:	C20 H14 Cl N5 O2
Formal charge:	0
Formula weight:	391.81 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile
OpenEye OEToolkits	1.7.2	3-chloranyl-5-[4-methyl-2-oxidanylidene-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyridin-3-yl]oxy-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc4cc(OC1=C(C=CN(C1=O)Cc2c3cccnc3nn2)C)cc(Cl)c4
InChI	InChI	1.03	InChI=1S/C20H14ClN5O2/c1-12-4-6-26(11-17-16-3-2-5-23-19(16)25-24-17)20(27)18(12)28-15-8-13(10-22)7-14(21)9-15/h2-9H,11H2,1H3,(H,23,24,25)
InChIKey	InChI	1.03	YMRUCOCNLHJFRC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1=C(Oc2cc(Cl)cc(c2)C#N)C(=O)N(Cc3[nH]nc4ncccc34)C=C1
SMILES	CACTVS	3.370	CC1=C(Oc2cc(Cl)cc(c2)C#N)C(=O)N(Cc3[nH]nc4ncccc34)C=C1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC1=C(C(=O)N(C=C1)Cc2c3cccnc3n[nH]2)Oc4cc(cc(c4)Cl)C#N
SMILES	OpenEye OEToolkits	1.7.2	CC1=C(C(=O)N(C=C1)Cc2c3cccnc3n[nH]2)Oc4cc(cc(c4)Cl)C#N

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數據於2024-07-17公開中

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