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Summary Geometry Related PDB entries

094

Summary

Name:	1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE
Formula:	C24 H18 Cl2 F2 N4 O S
Formal charge:	0
Formula weight:	519.394 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one
OpenEye OEToolkits	1.5.0	1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[6,5-e]pyrimidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(Cl)c1N3c2cc(c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5
SMILES_CANONICAL	CACTVS	3.341	Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c(Cl)cccc5Cl)c(F)c1
SMILES	CACTVS	3.341	Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c(Cl)cccc5Cl)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)N2c3cc(c(nc3CNC2=O)Sc4ccc(cc4F)F)C5=CCNCC5)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)N2c3cc(c(nc3CNC2=O)Sc4ccc(cc4F)F)C5=CCNCC5)Cl
InChI	InChI	1.03	InChI=1S/C24H18Cl2F2N4OS/c25-16-2-1-3-17(26)22(16)32-20-11-15(13-6-8-29-9-7-13)23(31-19(20)12-30-24(32)33)34-21-5-4-14(27)10-18(21)28/h1-6,10-11,29H,7-9,12H2,(H,30,33)
InChIKey	InChI	1.03	PZUXNWPJBLCJKB-UHFFFAOYSA-N

219515

PDB entries from 2024-05-08

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