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Summary Geometry Related PDB entries

RA3

Summary

Name:	[(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid
Formula:	C17 H17 F N4 O4
Formal charge:	0
Formula weight:	360.34 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid
OpenEye OEToolkits	2.0.7	2-[(2~{R},6~{R})-4-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC1CN(CC(CC(=O)O)O1)c1ncnc2[NH]c3cc(F)ccc3c12
InChI	InChI	1.06	InChI=1S/C17H17FN4O4/c18-9-1-2-12-13(3-9)21-16-15(12)17(20-8-19-16)22-5-10(4-14(24)25)26-11(6-22)7-23/h1-3,8,10-11,23H,4-7H2,(H,24,25)(H,19,20,21)/t10-,11-/m1/s1
InChIKey	InChI	1.06	XIVZXMMBMNXYDY-GHMZBOCLSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1CN(C[C@@H](CC(O)=O)O1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	OC[CH]1CN(C[CH](CC(O)=O)O1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@H](O[C@H](C4)CO)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(OC(C4)CO)CC(=O)O

222415

數據於2024-07-10公開中

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