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Summary Geometry Related PDB entries

3G7

Summary

Name:	(3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
Formula:	C25 H29 Cl N4 O4
Formal charge:	0
Formula weight:	484.975 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
OpenEye OEToolkits	1.7.6	(3R)-N-(3-chloranyl-4-oxidanyl-phenyl)-1-[2-[4-(4-ethanoylphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]pyrrolidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2CCN(c1ccc(C(=O)C)cc1)CC2)CN4CCC(C(=O)Nc3ccc(O)c(Cl)c3)C4
InChI	InChI	1.03	InChI=1S/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/m1/s1
InChIKey	InChI	1.03	YPNCCYRKEHPJMN-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[C@H](C3)C(=O)Nc4ccc(O)c(Cl)c4
SMILES	CACTVS	3.385	CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[CH](C3)C(=O)Nc4ccc(O)c(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[C@H](C3)C(=O)Nc4ccc(c(c4)Cl)O
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CCC(C3)C(=O)Nc4ccc(c(c4)Cl)O

227344

數據於2024-11-13公開中

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