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Summary Geometry Related PDB entries

CKV

Summary

Name:	N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
Formula:	C34 H34 F3 N3 O3 S
Formal charge:	0
Formula weight:	621.712 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
OpenEye OEToolkits	2.0.6	~{N}-[3-fluoranyl-2-[2-[(2~{S},5~{S})-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl]phenyl]-3,3-bis(4-fluorophenyl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(CNC(CN1S(c2ccccc2)(=O)=O)C)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChI	InChI	1.03	InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1
InChIKey	InChI	1.03	WYXLVNGAPMCPRL-FIPFOOKPSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CN([C@@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5
SMILES	CACTVS	3.385	C[CH]1CN([CH](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H]1CN([C@H](CN1)CCc2c(cccc2F)NC(=O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.6	CC1CN(C(CN1)CCc2c(cccc2F)NC(=O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccccc5

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