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Summary Geometry Related PDB entries

096

Summary

Name:	(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one
Formula:	C23 H30 N4 O3 S
Formal charge:	0
Formula weight:	442.574 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-(pyridin-3-yl)-1,3-thiazolidin-4-one
OpenEye OEToolkits	1.6.1	(2R)-2-[4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-3-pyridin-3-yl-1,3-thiazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4
SMILES_CANONICAL	CACTVS	3.352	COc1cc([C@H]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O
SMILES	CACTVS	3.352	COc1cc([CH]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)CCCc2cc(c(cc2[C@@H]3N(C(=O)CS3)c4cccnc4)OC)O
SMILES	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)CCCc2cc(c(cc2C3N(C(=O)CS3)c4cccnc4)OC)O
InChI	InChI	1.03	InChI=1S/C23H30N4O3S/c1-25-9-11-26(12-10-25)8-4-5-17-13-20(28)21(30-2)14-19(17)23-27(22(29)16-31-23)18-6-3-7-24-15-18/h3,6-7,13-15,23,28H,4-5,8-12,16H2,1-2H3/t23-/m1/s1
InChIKey	InChI	1.03	XIVRJFPRMXOMLE-HSZRJFAPSA-N

223790

數據於2024-08-14公開中

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