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Summary Geometry Related PDB entries

2P6

Summary

Name:	(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile
Synonyms:	KYP-2047, bound form
Formula:	C20 H27 N3 O2
Formal charge:	0
Formula weight:	341.447 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile
OpenEye OEToolkits	2.0.7	1-[(2~{S})-2-[(2~{S})-2-(iminomethyl)pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-4-phenyl-butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3
InChI	InChI	1.06	InChI=1S/C20H27N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,15,17-18,21H,4-6,9-14H2/t17-,18-/m0/s1
InChIKey	InChI	1.06	MAUJRADQMIFDJN-ROUUACIJSA-N
SMILES_CANONICAL	CACTVS	3.385	N=C[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)CCCc3ccccc3
SMILES	CACTVS	3.385	N=C[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)CCCc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C=N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C=N

248636

PDB entries from 2026-02-04

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