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Summary Geometry Related PDB entries

POX

Summary

Name:	4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}pyrimidine-5-carbaldehyde O-(2-methoxyethyl)oxime
Formula:	C22 H22 F N7 O2
Formal charge:	0
Formula weight:	435.454 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}pyrimidine-5-carbaldehyde O-(2-methoxyethyl)oxime
OpenEye OEToolkits	1.5.0	N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methoxyethoxyiminomethyl]pyrimidine-4,6-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(N)c4\C=N\OCCOC
SMILES_CANONICAL	CACTVS	3.341	COCCO/N=C/c1c(N)ncnc1Nc2ccc3n(Cc4cccc(F)c4)ncc3c2
SMILES	CACTVS	3.341	COCCON=Cc1c(N)ncnc1Nc2ccc3n(Cc4cccc(F)c4)ncc3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COCCO/N=C/c1c(ncnc1Nc2ccc3c(c2)cnn3Cc4cccc(c4)F)N
SMILES	OpenEye OEToolkits	1.5.0	COCCON=Cc1c(ncnc1Nc2ccc3c(c2)cnn3Cc4cccc(c4)F)N
InChI	InChI	1.03	InChI=1S/C22H22FN7O2/c1-31-7-8-32-28-12-19-21(24)25-14-26-22(19)29-18-5-6-20-16(10-18)11-27-30(20)13-15-3-2-4-17(23)9-15/h2-6,9-12,14H,7-8,13H2,1H3,(H3,24,25,26,29)/b28-12+
InChIKey	InChI	1.03	KSGYKTRNRCPDHT-KVSWJAHQSA-N

222415

PDB entries from 2024-07-10

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