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6PU

Summary

Name:	(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine
Formula:	C26 H35 F N4 O2 S
Formal charge:	0
Formula weight:	486.645 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine
OpenEye OEToolkits	2.0.4	(3~{R},4~{S})-1-[(1~{S})-7-fluoranyl-2,3-dihydro-1~{H}-inden-1-yl]-~{N},~{N}-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N3(CC(c1ccc(cc1)N2CCN(S(C)(=O)=O)CC2)C(C3)N(C)C)C4CCc5cccc(c45)F
InChI	InChI	1.03	InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24+,25+/m1/s1
InChIKey	InChI	1.03	REVJNSVNICWODC-VJTSUQJLSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)N3CCN(CC3)[S](C)(=O)=O)[C@H]4CCc5cccc(F)c45
SMILES	CACTVS	3.385	CN(C)[CH]1CN(C[CH]1c2ccc(cc2)N3CCN(CC3)[S](C)(=O)=O)[CH]4CCc5cccc(F)c45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)N3CCN(CC3)S(=O)(=O)C)[C@H]4CCc5c4c(ccc5)F
SMILES	OpenEye OEToolkits	2.0.4	CN(C)C1CN(CC1c2ccc(cc2)N3CCN(CC3)S(=O)(=O)C)C4CCc5c4c(ccc5)F

222036

PDB entries from 2024-07-03

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