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Summary Geometry Related PDB entries

LCF

Summary

Name:	[6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO-1H-PYRROLIZIN-5-YL]ACETIC ACID
Synonyms:	LICOFELONE
Formula:	C23 H22 Cl N O2
Formal charge:	0
Formula weight:	379.879 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid
OpenEye OEToolkits	1.5.0	2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4ccc(c1c(n3c(c1c2ccccc2)CC(C)(C3)C)CC(=O)O)cc4
SMILES_CANONICAL	CACTVS	3.341	CC1(C)Cn2c(CC(O)=O)c(c3ccc(Cl)cc3)c(c4ccccc4)c2C1
SMILES	CACTVS	3.341	CC1(C)Cn2c(CC(O)=O)c(c3ccc(Cl)cc3)c(c4ccccc4)c2C1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1(Cc2c(c(c(n2C1)CC(=O)O)c3ccc(cc3)Cl)c4ccccc4)C
SMILES	OpenEye OEToolkits	1.5.0	CC1(Cc2c(c(c(n2C1)CC(=O)O)c3ccc(cc3)Cl)c4ccccc4)C
InChI	InChI	1.03	InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
InChIKey	InChI	1.03	UAWXGRJVZSAUSZ-UHFFFAOYSA-N

221051

PDB entries from 2024-06-12

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