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Summary Geometry PCM/PTM Related PDB entries

A1CZP

Summary

Name:	(4S,5S)-1-[(2E)-but-2-enoyl]-7-(3-chloro-5-fluorophenyl)-4-phenyl-1,7-diazaspiro[4.4]nonan-6-one
Formula:	C23 H22 Cl F N2 O2
Formal charge:	0
Formula weight:	412.884 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4S,5S)-1-[(2E)-but-2-enoyl]-7-(3-chloro-5-fluorophenyl)-4-phenyl-1,7-diazaspiro[4.4]nonan-6-one
OpenEye OEToolkits	3.1.0.0	(4~{S},5~{S})-1-but-2-enoyl-7-(3-chloranyl-5-fluoranyl-phenyl)-4-phenyl-1,7-diazaspiro[4.4]nonan-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cc(cc(Cl)c1)N1CCC2(C1=O)C(CCN2C(=O)\C=C\C)c1ccccc1
InChI	InChI	1.06	InChI=1S/C23H22ClFN2O2/c1-2-6-21(28)27-11-9-20(16-7-4-3-5-8-16)23(27)10-12-26(22(23)29)19-14-17(24)13-18(25)15-19/h2-8,13-15,20H,9-12H2,1H3/t20-,23-/m0/s1
InChIKey	InChI	1.06	AUHNITIWHHPEDH-REWPJTCUSA-N
SMILES_CANONICAL	CACTVS	3.385	C\C=C\C(=O)N1CC[C@@H](c2ccccc2)[C@]13CCN(c4cc(F)cc(Cl)c4)C3=O
SMILES	CACTVS	3.385	CC=CC(=O)N1CC[CH](c2ccccc2)[C]13CCN(c4cc(F)cc(Cl)c4)C3=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC=CC(=O)N1CC[C@H]([C@]12CCN(C2=O)c3cc(cc(c3)Cl)F)c4ccccc4
SMILES	OpenEye OEToolkits	3.1.0.0	CC=CC(=O)N1CCC(C12CCN(C2=O)c3cc(cc(c3)Cl)F)c4ccccc4

258222

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