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Summary Geometry Related PDB entries

2P2

Summary

Name:	1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
Formula:	C25 H38 N2 O4
Formal charge:	0
Formula weight:	430.58 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R)-1-{(2S)-1-[(5R)-5-tert-butyl-1-(4-phenylbutanoyl)-L-prolyl]pyrrolidin-2-yl}ethane-1,2-diol
OpenEye OEToolkits	1.7.6	1-[(2S,5R)-2-[(2S)-2-[(1R)-1,2-bis(oxidanyl)ethyl]pyrrolidin-1-yl]carbonyl-5-tert-butyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H38N2O4/c1-25(2,3)22-15-14-20(24(31)26-16-8-12-19(26)21(29)17-28)27(22)23(30)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-22,28-29H,7-8,11-17H2,1-3H3/t19-,20-,21-,22+/m0/s1
InChIKey	InChI	1.03	JCVMLVYNFGCSKG-MYGLTJDJSA-N
SMILES	ACDLabs	12.01	O=C(N2C(C(=O)N1C(C(O)CO)CCC1)CCC2C(C)(C)C)CCCc3ccccc3
SMILES_CANONICAL	CACTVS	3.370	CC(C)(C)[C@H]1CC[C@H](N1C(=O)CCCc2ccccc2)C(=O)N3CCC[C@H]3[C@@H](O)CO
SMILES	CACTVS	3.370	CC(C)(C)[CH]1CC[CH](N1C(=O)CCCc2ccccc2)C(=O)N3CCC[CH]3[CH](O)CO
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)[C@H]1CC[C@H](N1C(=O)CCCc2ccccc2)C(=O)N3CCC[C@H]3[C@H](CO)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)C1CCC(N1C(=O)CCCc2ccccc2)C(=O)N3CCCC3C(CO)O

223532

PDB entries from 2024-08-07

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