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Summary Geometry Related PDB entries

LJ9

Summary

Name:	3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-1-phenyl-1H-indazole
Formula:	C21 H24 N4
Formal charge:	0
Formula weight:	332.442 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-1-phenyl-1H-indazole
OpenEye OEToolkits	1.7.2	6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethyl-1-phenyl-indazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c(c1ccc(cc1n2c3ccccc3)N5CC4CNCC4C5)CC
SMILES_CANONICAL	CACTVS	3.370	CCc1nn(c2ccccc2)c3cc(ccc13)N4C[C@@H]5CNC[C@@H]5C4
SMILES	CACTVS	3.370	CCc1nn(c2ccccc2)c3cc(ccc13)N4C[CH]5CNC[CH]5C4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCc1c2ccc(cc2n(n1)c3ccccc3)N4C[C@H]5CNC[C@H]5C4
SMILES	OpenEye OEToolkits	1.7.2	CCc1c2ccc(cc2n(n1)c3ccccc3)N4CC5CNCC5C4
InChI	InChI	1.03	InChI=1S/C21H24N4/c1-2-20-19-9-8-18(24-13-15-11-22-12-16(15)14-24)10-21(19)25(23-20)17-6-4-3-5-7-17/h3-10,15-16,22H,2,11-14H2,1H3/t15-,16+
InChIKey	InChI	1.03	JRGJWNYNELQBIY-IYBDPMFKSA-N

223790

PDB entries from 2024-08-14

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