English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

W2C

Summary

Name:	(2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide
Formula:	C22 H24 N4 O2
Formal charge:	0
Formula weight:	376.452 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S,4S)-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]-4-hydroxypiperidine-2-carboxamide
OpenEye OEToolkits	1.9.2	(2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCC(O)C3
InChI	InChI	1.03	InChI=1S/C22H24N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,14,19-21,24-25,27H,9-12H2,(H,26,28)/b24-14+/t19-,20-,21-/m0/s1
InChIKey	InChI	1.03	IOCQAXABAZCRSK-QCXLXSPFSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1CCN[C@@H](C1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
SMILES	CACTVS	3.385	O[CH]1CCN[CH](C1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](CCN3)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CC(C=N)NC(=O)C2CC(CCN2)O)c3ccc(cc3)C#N

219140

PDB entries from 2024-05-01

PDB statistics

PDBj update info

Contact PDBj

numon