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Summary Geometry Related PDB entries

H8K

Summary

Name:	trans-4-({[3-(furan-3-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-yl]methyl}amino)cyclohexanol
Formula:	C21 H23 N3 O2
Formal charge:	0
Formula weight:	349.426 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	trans-4-({[3-(furan-3-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-yl]methyl}amino)cyclohexanol
OpenEye OEToolkits	1.7.6	4-[[3-(furan-3-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-yl]methylamino]cyclohexan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c2c1ccc(cc1Cc2c(n3)c4ccoc4)CNC5CCC(O)CC5
InChI	InChI	1.03	InChI=1S/C21H23N3O2/c25-17-4-2-16(3-5-17)22-11-13-1-6-18-15(9-13)10-19-20(23-24-21(18)19)14-7-8-26-12-14/h1,6-9,12,16-17,22,25H,2-5,10-11H2,(H,23,24)/t16-,17-
InChIKey	InChI	1.03	MQYHCTJCBXXBCX-QAQDUYKDSA-N
SMILES_CANONICAL	CACTVS	3.370	O[C@H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c([nH]nc34)c5cocc5)c2
SMILES	CACTVS	3.370	O[CH]1CC[CH](CC1)NCc2ccc3c(Cc4c([nH]nc34)c5cocc5)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc-2c(cc1CNC3CCC(CC3)O)Cc4c2n[nH]c4c5ccoc5
SMILES	OpenEye OEToolkits	1.7.6	c1cc-2c(cc1CNC3CCC(CC3)O)Cc4c2n[nH]c4c5ccoc5

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