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Summary Geometry Related PDB entries

ABZ

Summary

Name:	4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
Formula:	C19 H14 Cl N7
Formal charge:	0
Formula weight:	375.814 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile
OpenEye OEToolkits	1.5.0	4-[[4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccc(cc1)Nc2nc(nc(n2)Cc3c(Cl)ccc4c3ccn4)N
SMILES_CANONICAL	CACTVS	3.341	Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1
SMILES	CACTVS	3.341	Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl
InChI	InChI	1.03	InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)
InChIKey	InChI	1.03	SOKOHDQTKSROQZ-UHFFFAOYSA-N

222926

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