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Summary Geometry Related PDB entries

57J

Summary

Name:	6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one
Formula:	C24 H25 N3 O3
Formal charge:	0
Formula weight:	403.474 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one
OpenEye OEToolkits	1.9.2	6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(CCC2(CC1)Oc3cc(C)c(cc3C(=O)C2)C)C(c4cc(c5c(c4)cnn5)C)=O
InChI	InChI	1.03	InChI=1S/C24H25N3O3/c1-14-9-19-20(28)12-24(30-21(19)10-15(14)2)4-6-27(7-5-24)23(29)17-8-16(3)22-18(11-17)13-25-26-22/h8-11,13H,4-7,12H2,1-3H3,(H,25,26)
InChIKey	InChI	1.03	PQQBCUZITMWICX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc2OC3(CCN(CC3)C(=O)c4cc(C)c5[nH]ncc5c4)CC(=O)c2cc1C
SMILES	CACTVS	3.385	Cc1cc2OC3(CCN(CC3)C(=O)c4cc(C)c5[nH]ncc5c4)CC(=O)c2cc1C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CC(=O)c5cc(c(cc5O4)C)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CC(=O)c5cc(c(cc5O4)C)C

224572

數據於2024-09-04公開中

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