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Summary Geometry Related PDB entries

RXI

Summary

Name:	(6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
Formula:	C18 H20 N6 O4
Formal charge:	0
Formula weight:	384.389 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S,6S)-7-[4-(cyclopropylcarbamamido)benzoyl]-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
OpenEye OEToolkits	2.0.7	(6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1Cc2nnc(C)n2CC1C(=O)O
InChI	InChI	1.06	InChI=1S/C18H20N6O4/c1-10-21-22-15-9-24(14(17(26)27)8-23(10)15)16(25)11-2-4-12(5-3-11)19-18(28)20-13-6-7-13/h2-5,13-14H,6-9H2,1H3,(H,26,27)(H2,19,20,28)/t14-/m0/s1
InChIKey	InChI	1.06	NVNVGIHHTGVADY-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nnc2CN([C@@H](Cn12)C(O)=O)C(=O)c3ccc(NC(=O)NC4CC4)cc3
SMILES	CACTVS	3.385	Cc1nnc2CN([CH](Cn12)C(O)=O)C(=O)c3ccc(NC(=O)NC4CC4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nnc2n1C[C@H](N(C2)C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1nnc2n1CC(N(C2)C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O

227344

PDB entries from 2024-11-13

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