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Summary Geometry Related PDB entries

R0L

Summary

Name:	(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid
Formula:	C15 H13 F N4 O3
Formal charge:	0
Formula weight:	316.287 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
InChI	InChI	1.03	InChI=1S/C15H13FN4O3/c16-8-1-2-9-10(5-8)19-13-12(9)14(18-7-17-13)20-3-4-23-11(6-20)15(21)22/h1-2,5,7,11H,3-4,6H2,(H,21,22)(H,17,18,19)/t11-/m1/s1
InChIKey	InChI	1.03	LNMHSQWGJNVQMD-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	OC(=O)[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@H](C4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)C(=O)O

222415

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