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

3W7

Summary

Name:	1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one
Formula:	C22 H25 N5 O2
Formal charge:	0
Formula weight:	391.466 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one
OpenEye OEToolkits	1.9.2	1'-(2H-indazol-5-ylcarbonyl)-1-propan-2-yl-spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1c(cnn1C(C)C)CC5(C2)CCN(C(=O)c3cc4cnnc4cc3)CC5
InChI	InChI	1.03	InChI=1S/C22H25N5O2/c1-14(2)27-20-17(13-24-27)10-22(11-19(20)28)5-7-26(8-6-22)21(29)15-3-4-18-16(9-15)12-23-25-18/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,23,25)
InChIKey	InChI	1.03	BJMKYJZZEBEMKH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c12
SMILES	CACTVS	3.385	CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)n1c2c(cn1)CC3(CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5)CC2=O
SMILES	OpenEye OEToolkits	1.9.2	CC(C)n1c2c(cn1)CC3(CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5)CC2=O

223532

數據於2024-08-07公開中

PDB statistics

PDBj update info

Contact PDBj

numon