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Summary Geometry Related PDB entries

QZ4

Summary

Name:	4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:	C23 H37 F2 N3 O5
Formal charge:	0
Formula weight:	473.554 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
OpenEye OEToolkits	2.0.7	[4,4-bis(fluoranyl)cyclohexyl] ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CC1CCCCC1)(C(NC(CC2C(=O)NCC2)CO)=O)NC(=O)OC3CCC(CC3)(F)F
InChI	InChI	1.03	InChI=1S/C23H37F2N3O5/c24-23(25)9-6-18(7-10-23)33-22(32)28-19(12-15-4-2-1-3-5-15)21(31)27-17(14-29)13-16-8-11-26-20(16)30/h15-19,29H,1-14H2,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-/m0/s1
InChIKey	InChI	1.03	WERUFESDSMNWQU-LNLFQRSKSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OC3CCC(F)(F)CC3
SMILES	CACTVS	3.385	OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OC3CCC(F)(F)CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OC3CCC(CC3)(F)F
SMILES	OpenEye OEToolkits	2.0.7	C1CCC(CC1)CC(C(=O)NC(CC2CCNC2=O)CO)NC(=O)OC3CCC(CC3)(F)F

218196

PDB entries from 2024-04-10

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