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Summary Geometry Related PDB entries

BQD

Summary

Name:	(3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide
Formula:	C18 H19 Br N2 O3
Formal charge:	0
Formula weight:	391.259 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide
OpenEye OEToolkits	2.0.6	(2~{S},3~{R})-~{N}-(6-bromanylnaphthalen-2-yl)-3-oxidanyl-1-propanoyl-pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3C(C(C(=O)Nc2cc1ccc(cc1cc2)Br)N(C(CC)=O)C3)O
InChI	InChI	1.03	InChI=1S/C18H19BrN2O3/c1-2-16(23)21-8-7-15(22)17(21)18(24)20-14-6-4-11-9-13(19)5-3-12(11)10-14/h3-6,9-10,15,17,22H,2,7-8H2,1H3,(H,20,24)/t15-,17+/m1/s1
InChIKey	InChI	1.03	MFZHXIHGHGFXNJ-WBVHZDCISA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CC[C@@H](O)[C@H]1C(=O)Nc2ccc3cc(Br)ccc3c2
SMILES	CACTVS	3.385	CCC(=O)N1CC[CH](O)[CH]1C(=O)Nc2ccc3cc(Br)ccc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1CC[C@H]([C@H]1C(=O)Nc2ccc3cc(ccc3c2)Br)O
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCC(C1C(=O)Nc2ccc3cc(ccc3c2)Br)O

222036

PDB entries from 2024-07-03

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