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Summary Geometry Related PDB entries

N4T

Summary

Name:	(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE
Formula:	C21 H20 F2 N2 O
Formal charge:	0
Formula weight:	354.393 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]-2-oxoethanamine
OpenEye OEToolkits	1.5.0	(2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N2CC(=CC2c1ccccc1)c3cc(F)ccc3F)C(N)C4CC4
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](C1CC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F
SMILES	CACTVS	3.341	N[CH](C1CC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)[C@@H]2C=C(CN2C(=O)[C@H](C3CC3)N)c4cc(ccc4F)F
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C2C=C(CN2C(=O)C(C3CC3)N)c4cc(ccc4F)F
InChI	InChI	1.03	InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1
InChIKey	InChI	1.03	VCOUEHUEFUDZIS-PMACEKPBSA-N

223532

数据于2024-08-07公开中

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