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Summary Geometry Related PDB entries

B47

Summary

Name:	methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
Formula:	C20 H23 N5 O3 S
Formal charge:	0
Formula weight:	413.493 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
OpenEye OEToolkits	1.5.0	methyl N-[[5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)NCc4nnc(c1sc(nc1N2CCC(O)CC2)c3ccccc3)c4
SMILES_CANONICAL	CACTVS	3.341	COC(=O)NCc1cc([nH]n1)c2sc(nc2N3CCC(O)CC3)c4ccccc4
SMILES	CACTVS	3.341	COC(=O)NCc1cc([nH]n1)c2sc(nc2N3CCC(O)CC3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3ccccc3)N4CCC(CC4)O
SMILES	OpenEye OEToolkits	1.5.0	COC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3ccccc3)N4CCC(CC4)O
InChI	InChI	1.03	InChI=1S/C20H23N5O3S/c1-28-20(27)21-12-14-11-16(24-23-14)17-18(25-9-7-15(26)8-10-25)22-19(29-17)13-5-3-2-4-6-13/h2-6,11,15,26H,7-10,12H2,1H3,(H,21,27)(H,23,24)
InChIKey	InChI	1.03	GFUMDRBVYNGSBP-UHFFFAOYSA-N

227111

PDB entries from 2024-11-06

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