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Summary Geometry Related PDB entries

R9C

Summary

Name:	[(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
Formula:	C22 H23 N O2
Formal charge:	0
Formula weight:	333.424 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
OpenEye OEToolkits	2.0.7	2-[(1~{S})-6-methyl-9-(phenylmethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1CCCc2c3cc(C)ccc3n(Cc3ccccc3)c21
InChI	InChI	1.06	InChI=1S/C22H23NO2/c1-15-10-11-20-19(12-15)18-9-5-8-17(13-21(24)25)22(18)23(20)14-16-6-3-2-4-7-16/h2-4,6-7,10-12,17H,5,8-9,13-14H2,1H3,(H,24,25)/t17-/m0/s1
InChIKey	InChI	1.06	YQRYHVGDJGSFPH-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2n(Cc3ccccc3)c4[C@@H](CCCc4c2c1)CC(O)=O
SMILES	CACTVS	3.385	Cc1ccc2n(Cc3ccccc3)c4[CH](CCCc4c2c1)CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)c3c(n2Cc4ccccc4)[C@@H](CCC3)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)c3c(n2Cc4ccccc4)C(CCC3)CC(=O)O

227344

건을2024-11-13부터공개중

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