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Summary

Name:	3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
Synonyms:	3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
Formula:	C23 H26 Cl N5 O3
Formal charge:	0
Formula weight:	455.937 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(2-chlorophenyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
OpenEye OEToolkits	1.5.0	3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methyl-butan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccccc1NC(=O)N(c2nc(ncc2)NC(C(O)(C)C)C)c3ccc(OC)cc3
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1)N(C(=O)Nc2ccccc2Cl)c3ccnc(N[C@@H](C)C(C)(C)O)n3
SMILES	CACTVS	3.341	COc1ccc(cc1)N(C(=O)Nc2ccccc2Cl)c3ccnc(N[CH](C)C(C)(C)O)n3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H](C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)Nc3ccccc3Cl
SMILES	OpenEye OEToolkits	1.5.0	CC(C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)Nc3ccccc3Cl
InChI	InChI	1.03	InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
InChIKey	InChI	1.03	ZWYFTKPEHRQCCW-HNNXBMFYSA-N

226262

PDB entries from 2024-10-16

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