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Summary Geometry Related PDB entries

KYM

Summary

Name:	(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:	C25 H21 N5 O4
Formal charge:	0
Formula weight:	455.465 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
OpenEye OEToolkits	2.0.7	(2~{Z})-2-[[4-[(3-cyclopropyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)carbonyl]phenyl]methylidene]-3-oxidanylidene-1-benzofuran-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(cc1)\C=C2/Oc3c(cccc3C2=O)C(=O)N)N6Cc5nnc(C4CC4)n5CC6
InChI	InChI	1.03	InChI=1S/C25H21N5O4/c26-23(32)18-3-1-2-17-21(31)19(34-22(17)18)12-14-4-6-16(7-5-14)25(33)29-10-11-30-20(13-29)27-28-24(30)15-8-9-15/h1-7,12,15H,8-11,13H2,(H2,26,32)/b19-12-
InChIKey	InChI	1.03	JJCAYWVTBMMQMQ-UNOMPAQXSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cccc2C(=O)/C(Oc12)=C/c3ccc(cc3)C(=O)N4CCn5c(C4)nnc5C6CC6
SMILES	CACTVS	3.385	NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(cc3)C(=O)N4CCn5c(C4)nnc5C6CC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)C(=O)N)O/C(=C\c3ccc(cc3)C(=O)N4CCn5c(nnc5C6CC6)C4)/C2=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)C(=O)N)OC(=Cc3ccc(cc3)C(=O)N4CCn5c(nnc5C6CC6)C4)C2=O

218500

건을2024-04-17부터공개중

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