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Summary Geometry Related PDB entries

U3V

Summary

Name:	(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
Formula:	C24 H38 N6 O4
Formal charge:	0
Formula weight:	474.596 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}-[(2~{S})-3-[1-(5-~{tert}-butyl-2-methyl-pyrazol-3-yl)carbonylpiperidin-4-yl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]-6-oxidanylidene-piperidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(n(C)nc1C(C)(C)C)C(=O)N2CCC(CC2)CC(C(NC)=O)NC(C3CCCC(N3)=O)=O
InChI	InChI	1.03	InChI=1S/C24H38N6O4/c1-24(2,3)19-14-18(29(5)28-19)23(34)30-11-9-15(10-12-30)13-17(21(32)25-4)27-22(33)16-7-6-8-20(31)26-16/h14-17H,6-13H2,1-5H3,(H,25,32)(H,26,31)(H,27,33)/t16-,17-/m0/s1
InChIKey	InChI	1.03	SLKUTPSFHQUWLD-IRXDYDNUSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)[C@H](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[C@@H]3CCCC(=O)N3
SMILES	CACTVS	3.385	CNC(=O)[CH](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[CH]3CCCC(=O)N3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(n(n1)C)C(=O)N2CCC(CC2)C[C@@H](C(=O)NC)NC(=O)[C@@H]3CCCC(=O)N3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(n(n1)C)C(=O)N2CCC(CC2)CC(C(=O)NC)NC(=O)C3CCCC(=O)N3

222415

PDB entries from 2024-07-10

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