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Summary Geometry Related PDB entries

IA5

Summary

Name:	methyl (Z)-4-(1-(3-bromobenzyl)-4-(4-chlorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Formula:	C24 H25 Br Cl N O4
Formal charge:	0
Formula weight:	506.817 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl (~{Z})-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H25BrClNO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-20(26)8-6-17)9-11-27(12-10-24)16-18-3-2-4-19(25)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
InChIKey	InChI	1.03	JHRSHKBIJLKHAY-STZFKDTASA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)/C(O)=C/C(=O)C1(CCN(CC1)Cc2cccc(Br)c2)Cc3ccc(Cl)cc3
SMILES	CACTVS	3.385	COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(Br)c2)Cc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2cccc(c2)Br)Cc3ccc(cc3)Cl)/O
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2cccc(c2)Br)Cc3ccc(cc3)Cl)O

222415

PDB entries from 2024-07-10

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