English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

QJU

Summary

Name:	7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole
Formula:	C19 H19 F N6 O
Formal charge:	0
Formula weight:	366.392 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole
OpenEye OEToolkits	2.0.7	5-[[(3~{R})-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1nc(CC2CN(CCC2)c2ncnc3[NH]c4cc(F)ccc4c32)on1
InChI	InChI	1.03	InChI=1S/C19H19FN6O/c1-11-23-16(27-25-11)7-12-3-2-6-26(9-12)19-17-14-5-4-13(20)8-15(14)24-18(17)21-10-22-19/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,21,22,24)/t12-/m1/s1
InChIKey	InChI	1.03	ZXGIEJJPEJFTMR-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1noc(C[C@H]2CCCN(C2)c3ncnc4[nH]c5cc(F)ccc5c34)n1
SMILES	CACTVS	3.385	Cc1noc(C[CH]2CCCN(C2)c3ncnc4[nH]c5cc(F)ccc5c34)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nc(on1)C[C@H]2CCCN(C2)c3c4c5ccc(cc5[nH]c4ncn3)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1nc(on1)CC2CCCN(C2)c3c4c5ccc(cc5[nH]c4ncn3)F

227344

PDB entries from 2024-11-13

PDB statistics

PDBj update info

Contact PDBj

numon