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Summary Geometry Related PDB entries

RIZ

Summary

Name:	(1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid
Formula:	C17 H17 F N4 O2
Formal charge:	0
Formula weight:	328.341 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid
OpenEye OEToolkits	2.0.7	(1~{R},2~{S})-2-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CCCCC1Nc1ncnc2[NH]c3cc(F)ccc3c12
InChI	InChI	1.06	InChI=1S/C17H17FN4O2/c18-9-5-6-10-13(7-9)22-16-14(10)15(19-8-20-16)21-12-4-2-1-3-11(12)17(23)24/h5-8,11-12H,1-4H2,(H,23,24)(H2,19,20,21,22)/t11-,12+/m1/s1
InChIKey	InChI	1.06	VLGDVQRYEOXYDY-NEPJUHHUSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1CCCC[C@@H]1Nc2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCC[CH]1Nc2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@H]4CCCC[C@H]4C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCCCC4C(=O)O

227344

数据于2024-11-13公开中

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