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Summary Geometry Related PDB entries

R0H

Summary

Name:	methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
Formula:	C17 H17 F N4 O3
Formal charge:	0
Formula weight:	344.34 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
OpenEye OEToolkits	2.0.7	methyl (3~{R})-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)C1(CCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12)CO
InChI	InChI	1.03	InChI=1S/C17H17FN4O3/c1-25-16(24)17(8-23)4-5-22(7-17)15-13-11-3-2-10(18)6-12(11)21-14(13)19-9-20-15/h2-3,6,9,23H,4-5,7-8H2,1H3,(H,19,20,21)/t17-/m1/s1
InChIKey	InChI	1.03	OVLJZTWXOSQLFV-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	COC(=O)[C]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)[C@@]1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)C1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO

220113

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