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Summary Geometry Related PDB entries

LIC

Summary

Name:	3-(2-CHLOROBENZYL)-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:	C24 H28 Cl N5 O3
Formal charge:	0
Formula weight:	469.964 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(2-chlorobenzyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
OpenEye OEToolkits	1.5.0	3-[(2-chlorophenyl)methyl]-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	Clc1ccccc1CNC(=O)N(c2nc(ncc2)NC(C(O)(C)C)C)c3ccc(OC)cc3
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1)N(C(=O)NCc2ccccc2Cl)c3ccnc(N[C@@H](C)C(C)(C)O)n3
SMILES	CACTVS	3.341	COc1ccc(cc1)N(C(=O)NCc2ccccc2Cl)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)NCc3ccccc3Cl
SMILES	OpenEye OEToolkits	1.5.0	CC(C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)NCc3ccccc3Cl
InChI	InChI	1.03	InChI=1S/C24H28ClN5O3/c1-16(24(2,3)32)28-22-26-14-13-21(29-22)30(18-9-11-19(33-4)12-10-18)23(31)27-15-17-7-5-6-8-20(17)25/h5-14,16,32H,15H2,1-4H3,(H,27,31)(H,26,28,29)/t16-/m0/s1
InChIKey	InChI	1.03	ZHBOBAJCKHPQBT-INIZCTEOSA-N

223166

数据于2024-07-31公开中

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