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Summary Geometry Related PDB entries

WN5

Summary

Name:	(3M)-2-{[(3S)-oxolan-3-yl]oxy}-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
Formula:	C21 H23 N5 O2
Formal charge:	0
Formula weight:	377.44 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3M)-2-{[(3S)-oxolan-3-yl]oxy}-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
OpenEye OEToolkits	2.0.7	2-[(3~{S})-oxolan-3-yl]oxy-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-6,7,8,9-tetrahydro-5~{H}-cyclohepta[b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c2CCCCCc2c(c2ccccc2)c(c1OC1CCOC1)c1nnn[NH]1
InChI	InChI	1.06	InChI=1S/C21H23N5O2/c1-3-7-14(8-4-1)18-16-9-5-2-6-10-17(16)22-21(28-15-11-12-27-13-15)19(18)20-23-25-26-24-20/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,23,24,25,26)/t15-/m0/s1
InChIKey	InChI	1.06	OCERDTDUZRCXRI-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CCc2nc(O[C@H]3CCOC3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
SMILES	CACTVS	3.385	C1CCc2nc(O[CH]3CCOC3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)O[C@H]5CCOC5)CCCCC3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)OC5CCOC5)CCCCC3

225946

數據於2024-10-09公開中

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