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Summary Geometry Related PDB entries

GO4

Summary

Name:	5-[2-(cyclopropylcarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methyl-indole-3-carboxamide
Formula:	C28 H25 F N6 O2
Formal charge:	0
Formula weight:	496.536 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[2-(cyclopropylcarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-~{N}-[(1~{S})-1-(3-fluorophenyl)ethyl]-1-methyl-indole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H25FN6O2/c1-16(18-4-3-5-21(29)12-18)30-27(37)23-15-34(2)24-9-8-19(13-22(23)24)20-10-11-35-25(14-20)31-28(33-35)32-26(36)17-6-7-17/h3-5,8-17H,6-7H2,1-2H3,(H,30,37)(H,32,33,36)/t16-/m0/s1
InChIKey	InChI	1.03	MMHXIUIFLQILFX-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)c1cn(C)c2ccc(cc12)c3ccn4nc(NC(=O)C5CC5)nc4c3)c6cccc(F)c6
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cn(C)c2ccc(cc12)c3ccn4nc(NC(=O)C5CC5)nc4c3)c6cccc(F)c6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cccc(c1)F)NC(=O)c2cn(c3c2cc(cc3)c4ccn5c(c4)nc(n5)NC(=O)C6CC6)C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc(c1)F)NC(=O)c2cn(c3c2cc(cc3)c4ccn5c(c4)nc(n5)NC(=O)C6CC6)C

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