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Summary Geometry Related PDB entries

EOJ

Summary

Name:	1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:	C27 H26 Cl N5 O
Formal charge:	0
Formula weight:	471.981 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-(1-adamantyl)-1-(2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C3(CC2CC(CC1C2)C3)NC(c4cc7c(cc4)nc(c6nnc(c5ccccc5Cl)n67)C)=O
InChI	InChI	1.03	InChI=1S/C27H26ClN5O/c1-15-24-31-32-25(20-4-2-3-5-21(20)28)33(24)23-11-19(6-7-22(23)29-15)26(34)30-27-12-16-8-17(13-27)10-18(9-16)14-27/h2-7,11,16-18H,8-10,12-14H2,1H3,(H,30,34)/t16-,17+,18-,27-
InChIKey	InChI	1.03	VBASCDWTSVURPU-HYVKCOOLSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2ccc(cc2n3c1nnc3c4ccccc4Cl)C(=O)NC56CC7CC(CC(C7)C5)C6
SMILES	CACTVS	3.385	Cc1nc2ccc(cc2n3c1nnc3c4ccccc4Cl)C(=O)NC56CC7CC(CC(C7)C5)C6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4)CC(C6)C5)c7ccccc7Cl
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4)CC(C6)C5)c7ccccc7Cl

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