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Summary Geometry Related PDB entries

QK6

Summary

Name:	[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
Formula:	C16 H15 F N4 O3
Formal charge:	0
Formula weight:	330.314 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)morpholin-2-yl]acetic acid
OpenEye OEToolkits	2.0.7	2-[(2~{R})-4-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
InChI	InChI	1.03	InChI=1S/C16H15FN4O3/c17-9-1-2-11-12(5-9)20-15-14(11)16(19-8-18-15)21-3-4-24-10(7-21)6-13(22)23/h1-2,5,8,10H,3-4,6-7H2,(H,22,23)(H,18,19,20)/t10-/m1/s1
InChIKey	InChI	1.03	ZSSRFZSFZVHJBJ-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@@H](C4)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)CC(=O)O

222415

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