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Summary

Name:	ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER
Formula:	C23 H26 Cl N7 O2
Formal charge:	0
Formula weight:	467.951 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl}ethyl acetate
OpenEye OEToolkits	1.5.0	2-[[2-chloro-5-(2,4-diamino-6-ethyl-pyrimidin-5-yl)phenyl]diazenyl-(phenylmethyl)amino]ethyl ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc3ccc(c1c(nc(nc1CC)N)N)cc3/N=N/N(Cc2ccccc2)CCOC(=O)C
SMILES_CANONICAL	CACTVS	3.341	CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N=NN(CCOC(C)=O)Cc3ccccc3
SMILES	CACTVS	3.341	CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N=NN(CCOC(C)=O)Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)c2ccc(c(c2)N=NN(CCOC(=O)C)Cc3ccccc3)Cl
SMILES	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)c2ccc(c(c2)N=NN(CCOC(=O)C)Cc3ccccc3)Cl
InChI	InChI	1.03	InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
InChIKey	InChI	1.03	QKBISNUGIKKCIM-QVIHXGFCSA-N

222415

PDB entries from 2024-07-10

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