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Summary Geometry Related PDB entries

X3S

Summary

Name:	4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
Formula:	C19 H17 Cl F N5 O3 S
Formal charge:	0
Formula weight:	449.886 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
OpenEye OEToolkits	2.0.7	4-[4-[(2-chloranyl-6-fluoranyl-phenyl)carbamoylamino]pyrazol-1-yl]-5-methyl-~{N}-(oxetan-3-yl)thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc(c(c1Cl)NC(Nc4cnn(c3cc(C(NC2COC2)=O)sc3C)c4)=O)F
InChI	InChI	1.03	InChI=1S/C19H17ClFN5O3S/c1-10-15(5-16(30-10)18(27)23-12-8-29-9-12)26-7-11(6-22-26)24-19(28)25-17-13(20)3-2-4-14(17)21/h2-7,12H,8-9H2,1H3,(H,23,27)(H2,24,25,28)
InChIKey	InChI	1.03	JRCVTCDIBTUNEL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(cc1n2cc(NC(=O)Nc3c(F)cccc3Cl)cn2)C(=O)NC4COC4
SMILES	CACTVS	3.385	Cc1sc(cc1n2cc(NC(=O)Nc3c(F)cccc3Cl)cn2)C(=O)NC4COC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc(s1)C(=O)NC2COC2)n3cc(cn3)NC(=O)Nc4c(cccc4Cl)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(s1)C(=O)NC2COC2)n3cc(cn3)NC(=O)Nc4c(cccc4Cl)F

223790

건을2024-08-14부터공개중

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