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Summary Geometry Related PDB entries

63B

Summary

Name:	methyl (6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1H-benzimidazol-2-yl)carbamate
Formula:	C20 H14 F N7 O2 S
Formal charge:	0
Formula weight:	435.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1H-benzimidazol-2-yl)carbamate
OpenEye OEToolkits	2.0.4	methyl ~{N}-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1~{H}-benzimidazol-2-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n23c(ccc(c1ccc(F)cc1)n2)nnc3Sc4ccc5c(c4)nc(n5)NC(OC)=O
InChI	InChI	1.03	InChI=1S/C20H14FN7O2S/c1-30-20(29)24-18-22-15-7-6-13(10-16(15)23-18)31-19-26-25-17-9-8-14(27-28(17)19)11-2-4-12(21)5-3-11/h2-10H,1H3,(H2,22,23,24,29)
InChIKey	InChI	1.03	GXKYDDNYCCSFKJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)Nc1[nH]c2cc(Sc3nnc4ccc(nn34)c5ccc(F)cc5)ccc2n1
SMILES	CACTVS	3.385	COC(=O)Nc1[nH]c2cc(Sc3nnc4ccc(nn34)c5ccc(F)cc5)ccc2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	COC(=O)Nc1[nH]c2cc(ccc2n1)Sc3nnc4n3nc(cc4)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	2.0.4	COC(=O)Nc1[nH]c2cc(ccc2n1)Sc3nnc4n3nc(cc4)c5ccc(cc5)F

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