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Summary Geometry Related PDB entries

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Summary

Name:	tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
Formula:	C26 H26 Cl N7 O2
Formal charge:	0
Formula weight:	503.983 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
OpenEye OEToolkits	1.7.6	tert-butyl 6-[[2-chloranyl-4-(3-methylimidazol-4-yl)phenyl]amino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2cc(c1cncn1C)ccc2Nc5ncc4c(n(c(c3cn(nc3)C)c4)C(=O)OC(C)(C)C)c5
InChI	InChI	1.03	InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
InChIKey	InChI	1.03	BXKNUXDLZJPPBO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cc3cnc(Nc4ccc(cc4Cl)c5cncn5C)cc3n2C(=O)OC(C)(C)C
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cc3cnc(Nc4ccc(cc4Cl)c5cncn5C)cc3n2C(=O)OC(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnn(c3)C)Nc4ccc(cc4Cl)c5cncn5C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnn(c3)C)Nc4ccc(cc4Cl)c5cncn5C

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