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Summary Geometry Related PDB entries

B45

Summary

Name:	5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
Formula:	C28 H27 Cl3 F N3 O
Formal charge:	0
Formula weight:	546.891 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
OpenEye OEToolkits	1.5.0	5-(2-chloro-4-fluoro-phenyl)-1-(2,6-dichlorophenyl)-7-(1-propan-2-ylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(c(Cl)c1)c2cc(cc4c2CNC(=O)N4c3c(Cl)cccc3Cl)C5CCN(C(C)C)CC5
SMILES_CANONICAL	CACTVS	3.341	CC(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl
SMILES	CACTVS	3.341	CC(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)N1CCC(CC1)c2cc(c3c(c2)N(C(=O)NC3)c4c(cccc4Cl)Cl)c5ccc(cc5Cl)F
SMILES	OpenEye OEToolkits	1.5.0	CC(C)N1CCC(CC1)c2cc(c3c(c2)N(C(=O)NC3)c4c(cccc4Cl)Cl)c5ccc(cc5Cl)F
InChI	InChI	1.03	InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)
InChIKey	InChI	1.03	KXNNHYBPDFMKQK-UHFFFAOYSA-N

223532

数据于2024-08-07公开中

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