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Summary Geometry Related PDB entries

YFV

Summary

Name:	5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
Formula:	C23 H28 N8 S
Formal charge:	0
Formula weight:	448.587 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
OpenEye OEToolkits	2.0.7	5-[(4-azanylpiperidin-1-yl)methyl]-~{N}-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(c1n(ccc1CN2CCC(CC2)N)ncn3)Nc4cccc(c4)c5sc(C(C)C)nn5
InChI	InChI	1.03	InChI=1S/C23H28N8S/c1-15(2)22-28-29-23(32-22)16-4-3-5-19(12-16)27-21-20-17(6-11-31(20)26-14-25-21)13-30-9-7-18(24)8-10-30/h3-6,11-12,14-15,18H,7-10,13,24H2,1-2H3,(H,25,26,27)
InChIKey	InChI	1.03	XEPJRTLAIQBJBK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1sc(nn1)c2cccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2
SMILES	CACTVS	3.385	CC(C)c1sc(nn1)c2cccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1nnc(s1)c2cccc(c2)Nc3c4c(ccn4ncn3)CN5CCC(CC5)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1nnc(s1)c2cccc(c2)Nc3c4c(ccn4ncn3)CN5CCC(CC5)N

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건을2024-07-24부터공개중

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