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Summary Geometry Related PDB entries

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Summary

Name:	tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
Formula:	C24 H24 Cl N5 O4
Formal charge:	0
Formula weight:	481.931 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n(c(c2ocnc2)c3)C(=O)OC(C)(C)C)c4
InChI	InChI	1.03	InChI=1S/C24H24ClN5O4/c1-24(2,3)34-23(32)30-18-10-21(27-11-15(18)9-19(30)20-12-26-13-33-20)28-17-7-6-14(8-16(17)25)22(31)29(4)5/h6-13H,1-5H3,(H,27,28)
InChIKey	InChI	1.03	VGVIWBCNXYVLQY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4ocnc4)c(Cl)c1
SMILES	CACTVS	3.385	CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4ocnc4)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnco3)Nc4ccc(cc4Cl)C(=O)N(C)C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnco3)Nc4ccc(cc4Cl)C(=O)N(C)C

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PDB entries from 2024-08-07

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