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Summary Geometry Related PDB entries

X3Y

Summary

Name:	4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
Formula:	C18 H15 Cl F N5 O3 S
Formal charge:	0
Formula weight:	435.86 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)-N-(oxetan-3-yl)thiophene-2-carboxamide
OpenEye OEToolkits	2.0.7	4-[4-[(2-chloranyl-6-fluoranyl-phenyl)carbamoylamino]pyrazol-1-yl]-~{N}-(oxetan-3-yl)thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(n2ncc(NC(Nc1c(F)cccc1Cl)=O)c2)cc(C(NC3COC3)=O)sc4
InChI	InChI	1.03	InChI=1S/C18H15ClFN5O3S/c19-13-2-1-3-14(20)16(13)24-18(27)23-10-5-21-25(6-10)12-4-15(29-9-12)17(26)22-11-7-28-8-11/h1-6,9,11H,7-8H2,(H,22,26)(H2,23,24,27)
InChIKey	InChI	1.03	ANCCTLHKRLRSAF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc(Cl)c1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
SMILES	CACTVS	3.385	Fc1cccc(Cl)c1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F

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