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Summary Geometry Related PDB entries

J22

Summary

Name:	{(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decan-10-yl}methanol
Formula:	C27 H34 N4 O3 S
Formal charge:	0
Formula weight:	494.649 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decan-10-yl}methanol
OpenEye OEToolkits	2.0.6	[(8~{R},9~{S},10~{S})-9-[4-(2,3-dimethylphenyl)phenyl]-6-(1-methylimidazol-2-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(S(N1CC2N(CCCC1)C(CO)C2c4ccc(c3c(c(C)ccc3)C)cc4)(=O)=O)nccn5C
InChI	InChI	1.03	InChI=1S/C27H34N4O3S/c1-19-7-6-8-23(20(19)2)21-9-11-22(12-10-21)26-24-17-30(14-4-5-15-31(24)25(26)18-32)35(33,34)27-28-13-16-29(27)3/h6-13,16,24-26,32H,4-5,14-15,17-18H2,1-3H3/t24-,25+,26-/m0/s1
InChIKey	InChI	1.03	OJXBQVFJQWLDCX-NXCFDTQHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ccnc1[S](=O)(=O)N2CCCCN3[C@H](CO)[C@H]([C@@H]3C2)c4ccc(cc4)c5cccc(C)c5C
SMILES	CACTVS	3.385	Cn1ccnc1[S](=O)(=O)N2CCCCN3[CH](CO)[CH]([CH]3C2)c4ccc(cc4)c5cccc(C)c5C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)c5nccn5C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1C)c2ccc(cc2)C3C4CN(CCCCN4C3CO)S(=O)(=O)c5nccn5C

218853

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