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Summary Geometry Related PDB entries

PKP

Summary

Name:	4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one
Formula:	C21 H18 Cl N O3 S
Formal charge:	0
Formula weight:	399.891 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one
OpenEye OEToolkits	2.0.7	2-[4-[(6-chloranyl-1,3-benzothiazol-2-yl)oxy]phenyl]-5,5-dimethyl-3-oxidanyl-cyclohex-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C(C)(C)CC(=C(C1=O)c2ccc(cc2)Oc3nc4c(s3)cc(cc4)Cl)O
InChI	InChI	1.03	InChI=1S/C21H18ClNO3S/c1-21(2)10-16(24)19(17(25)11-21)12-3-6-14(7-4-12)26-20-23-15-8-5-13(22)9-18(15)27-20/h3-9,24H,10-11H2,1-2H3
InChIKey	InChI	1.03	POUJNUFBEAPAJW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CC(=C(C(=O)C1)c2ccc(Oc3sc4cc(Cl)ccc4n3)cc2)O
SMILES	CACTVS	3.385	CC1(C)CC(=C(C(=O)C1)c2ccc(Oc3sc4cc(Cl)ccc4n3)cc2)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CC(=C(C(=O)C1)c2ccc(cc2)Oc3nc4ccc(cc4s3)Cl)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CC(=C(C(=O)C1)c2ccc(cc2)Oc3nc4ccc(cc4s3)Cl)O)C

221716

PDB entries from 2024-06-26

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