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Summary Geometry Related PDB entries

GY7

Summary

Name:	2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
Synonyms:	SRI-29731
Formula:	C24 H22 F2 N4 O4
Formal charge:	0
Formula weight:	468.453 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits	2.0.6	2-[(2~{S})-1-[2,6-bis(fluoranyl)phenyl]carbonylpyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenylethyl)-1~{H}-pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(F)c(C(N3CCCC3C1=NC(=C(O)C(N1)=O)C(=O)NCCc2ccccc2)=O)c(ccc4)F
InChI	InChI	1.03	InChI=1S/C24H22F2N4O4/c25-15-8-4-9-16(26)18(15)24(34)30-13-5-10-17(30)21-28-19(20(31)23(33)29-21)22(32)27-12-11-14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,32)(H,28,29,33)/t17-/m0/s1
InChIKey	InChI	1.03	XCPZFRIVOHADCX-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4
SMILES	CACTVS	3.385	OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cccc4F)F)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cccc4F)F)O

227344

数据于2024-11-13公开中

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